data_2PRO_2PH_HESS_JEFPIT_publ _pd_block_id 2013-04-17T16:11|2PRO_2PH_HESS_JEFPIT|sa|Overall _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2013-04-17T16:11 _audit_author_name sa _audit_update_record ; 2013-04-17T16:11 Initial CIF as created by GSAS2CIF ; #============================================================================= # this information describes the project, paper etc. for the CIF # # Acta Cryst. Section C papers and editorial correspondence is generated # # from the information in this section # # # # (from) CIF submission form for Rietveld refinements (Acta Cryst. C) # # Version 14 December 1998 # #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name ? # Name of author for correspondence _publ_contact_author_address # Address of author for correspondence ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_contact_letter ; ? ; _publ_requested_journal ? _publ_requested_coeditor_name ? _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address ? #<--'Last name, first name' ; ? ; ; ? ; #============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= # 5. OVERALL REFINEMENT & COMPUTING DETAILS _refine_special_details ; ? ; _pd_proc_ls_special_details ; ? ; # The following items are used to identify the programs used. _computing_molecular_graphics ? _computing_publication_material ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? #============================================================================== # 6. SAMPLE PREPARATION DATA # (In the unusual case where multiple samples are used in a single # Rietveld study, this information should be moved into the phase # blocks) # The following three fields describe the preparation of the material. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions data_2PRO_2PH_HESS_JEFPIT_overall _refine_ls_shift/su_max 1.68 _refine_ls_shift/su_mean 0.06 _computing_structure_refinement GSAS _refine_ls_number_parameters 50 _refine_ls_goodness_of_fit_all 1.04 _refine_ls_number_restraints 0 _refine_ls_matrix_type full # pointers to the phase blocks loop_ _pd_phase_block_id 2013-04-17T16:11|2PRO_2PH_HESS_JEFPIT_phase1|sa|| 2013-04-17T16:11|2PRO_2PH_HESS_JEFPIT_phase3|sa|| # pointers to the diffraction patterns loop_ _pd_block_diffractogram_id ? # Information for phase 1 data_2PRO_2PH_HESS_JEFPIT_phase_1 _pd_block_id 2013-04-17T16:11|2PRO_2PH_HESS_JEFPIT_phase1|sa|| #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 11bmb_2964_413075-Spessartine-3mines-Calif-Sa4 _cell_length_a 11.851398(6) _cell_length_b 11.851398 _cell_length_c 11.851398 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1664.5959(20) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M "I a -3 d" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/2,+y,-z+1/2 5 -z+1/2,+x+1/2,+y 6 +y,-z+1/2,+x+1/2 7 -z,+x+1/2,-y+1/2 8 -y+1/2,-z,+x+1/2 9 +y+1/2,-z+1/2,-x 10 -x,+y+1/2,-z+1/2 11 -z+1/2,-x,+y+1/2 12 +x+1/2,-y+1/2,-z 13 +y+1/4,+x+1/4,+z+1/4 14 +z+1/4,+y+1/4,+x+1/4 15 +x+1/4,+z+1/4,+y+1/4 16 +y+3/4,+x+1/4,-z+1/4 17 -z+1/4,+y+3/4,+x+1/4 18 +x+1/4,-z+1/4,+y+3/4 19 -z+3/4,+y+3/4,-x+1/4 20 -x+1/4,-z+3/4,+y+3/4 21 +x+3/4,-z+1/4,-y+3/4 22 -y+3/4,+x+3/4,-z+1/4 23 -z+1/4,-y+3/4,+x+3/4 24 +y+3/4,-x+1/4,-z+3/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+1/2,-y,+z+1/2 -5 +z+1/2,-x+1/2,-y -6 -y,+z+1/2,-x+1/2 -7 +z,-x+1/2,+y+1/2 -8 +y+1/2,+z,-x+1/2 -9 -y+1/2,+z+1/2,+x -10 +x,-y+1/2,+z+1/2 -11 +z+1/2,+x,-y+1/2 -12 -x+1/2,+y+1/2,+z -13 -y+3/4,-x+3/4,-z+3/4 -14 -z+3/4,-y+3/4,-x+3/4 -15 -x+3/4,-z+3/4,-y+3/4 -16 -y+1/4,-x+3/4,+z+3/4 -17 +z+3/4,-y+1/4,-x+3/4 -18 -x+3/4,+z+3/4,-y+1/4 -19 +z+1/4,-y+1/4,+x+3/4 -20 +x+3/4,+z+1/4,-y+1/4 -21 -x+1/4,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/4,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/4 -24 -y+1/4,+x+3/4,+z+1/4 101 +x+1/2,+y+1/2,+z+1/2 102 +z+1/2,+x+1/2,+y+1/2 103 +y+1/2,+z+1/2,+x+1/2 104 +x,+y+1/2,-z 105 -z,+x,+y+1/2 106 +y+1/2,-z,+x 107 -z+1/2,+x,-y 108 -y,-z+1/2,+x 109 +y,-z,-x+1/2 110 -x+1/2,+y,-z 111 -z,-x+1/2,+y 112 +x,-y,-z+1/2 113 +y+3/4,+x+3/4,+z+3/4 114 +z+3/4,+y+3/4,+x+3/4 115 +x+3/4,+z+3/4,+y+3/4 116 +y+1/4,+x+3/4,-z+3/4 117 -z+3/4,+y+1/4,+x+3/4 118 +x+3/4,-z+3/4,+y+1/4 119 -z+1/4,+y+1/4,-x+3/4 120 -x+3/4,-z+1/4,+y+1/4 121 +x+1/4,-z+3/4,-y+1/4 122 -y+1/4,+x+1/4,-z+3/4 123 -z+3/4,-y+1/4,+x+1/4 124 +y+1/4,-x+3/4,-z+1/4 -101 -x+1/2,-y+1/2,-z+1/2 -102 -z+1/2,-x+1/2,-y+1/2 -103 -y+1/2,-z+1/2,-x+1/2 -104 -x,-y+1/2,+z -105 +z,-x,-y+1/2 -106 -y+1/2,+z,-x -107 +z+1/2,-x,+y -108 +y,+z+1/2,-x -109 -y,+z,+x+1/2 -110 +x+1/2,-y,+z -111 +z,+x+1/2,-y -112 -x,+y,+z+1/2 -113 -y+1/4,-x+1/4,-z+1/4 -114 -z+1/4,-y+1/4,-x+1/4 -115 -x+1/4,-z+1/4,-y+1/4 -116 -y+3/4,-x+1/4,+z+1/4 -117 +z+1/4,-y+3/4,-x+1/4 -118 -x+1/4,+z+1/4,-y+3/4 -119 +z+3/4,-y+3/4,+x+1/4 -120 +x+1/4,+z+3/4,-y+3/4 -121 -x+3/4,+z+1/4,+y+3/4 -122 +y+3/4,-x+3/4,+z+1/4 -123 +z+1/4,+y+3/4,-x+3/4 -124 -y+3/4,+x+1/4,+z+3/4 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ca CaX 0.0 0.25 0.125 0.9640(9) Uiso 0.00471(4) 24 Al AlY 0.0 0.0 0.0 0.9543(11) Uiso 0.00346(6) 16 Si SiZ 0.375 0.0 0.25 0.9173(9) Uiso 0.00230(6) 24 O O 0.037864(28 0.045630(28 0.651393(30 1.0 Uiso 0.00807(7) 96 loop_ _atom_type_symbol _atom_type_number_in_cell Ca 23.136 Al 15.268 Si 22.016 O 96.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Al0.16 Ca0.24 O Si0.23" _chemical_formula_weight 36.39 _cell_formula_units_Z 96 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag CaX CaX 3.62873 . 2_555 N CaX CaX 3.62873 . 3_555 N CaX CaX 3.62873 . 7_555 N CaX CaX 3.62873 . 9_455 N CaX AlY 3.31257 . 1_555 N CaX AlY 3.31257 . 13_555 N CaX AlY 3.31257 . 16_455 N CaX AlY 3.31257 . 104_555 N CaX SiZ 3.62873 . 2_555 N CaX SiZ 2.96285 . 3_555 N CaX SiZ 3.62873 . 4_455 N CaX SiZ 2.96285 . 6_554 N CaX SiZ 3.62873 . 22_445 N CaX SiZ 3.62873 . -12_555 N CaX O 2.32028(32) . 14_455 N CaX O 2.48307(33) . 24_455 N CaX O 2.32028(32) . -3_565 N CaX O 2.48307(33) . -10_554 N CaX O 2.48307(33) . 122_555 N CaX O 2.32028(32) . 123_555 N CaX O 2.32028(32) . -108_434 N CaX O 2.48307(33) . -112_443 N AlY CaX 3.31257 . 1_555 N AlY CaX 3.31257 . 2_555 N AlY CaX 3.31257 . 3_555 N AlY CaX 3.31257 . -1_555 N AlY CaX 3.31257 . -2_555 N AlY CaX 3.31257 . -3_555 N AlY O 1.9269(4) . 107_555 N AlY O 1.9269(4) . 108_555 N AlY O 1.9269(4) . 112_555 N AlY O 1.9269(4) . -107_344 N AlY O 1.9269(4) . -108_434 N AlY O 1.9269(4) . -112_443 N SiZ CaX 2.96285 . 2_555 N SiZ CaX 3.62873 . 3_555 N SiZ CaX 3.62873 . 4_555 N SiZ CaX 3.62873 . 8_555 N SiZ CaX 2.96285 . 19_545 N SiZ CaX 3.62873 . 22_545 N SiZ O 1.6506(4) . 15_545 N SiZ O 1.6506(4) . -4_554 N SiZ O 1.6506(4) . 110_556 N SiZ O 1.6506(4) . 121_555 N O CaX 2.48307(33) . 24_455 N O CaX 2.32028(32) . -2_556 N O AlY 1.9269(4) . 105_555 N O SiZ 1.6506(4) . 21_455 N loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag CaX CaX CaX 60.0 2_555 . 3_555 N CaX CaX CaX 131.8103 2_555 . 7_555 N CaX CaX CaX 146.4427 2_555 . 9_455 N CaX CaX AlY 56.7891 2_555 . 1_555 N CaX CaX AlY 56.7891 2_555 . 13_555 N CaX CaX AlY 100.5197 2_555 . 16_455 N CaX CaX AlY 155.9052 2_555 . 104_344 N CaX CaX SiZ 65.9052 2_555 . 3_555 N CaX CaX SiZ 114.0948 2_555 . 6_554 N CaX CaX O 93.228(8) 2_555 . 14_455 N CaX CaX O 107.583(7) 2_555 . 24_455 N CaX CaX O 147.779(9) 2_555 . -3_565 N CaX CaX O 132.162(8) 2_555 . -10_554 N CaX CaX O 78.508(8) 2_555 . 122_434 N CaX CaX O 42.648(8) 2_555 . 123_533 N CaX CaX O 80.399(9) 2_555 . -108_534 N CaX CaX O 39.278(7) 2_555 . -112_543 N CaX CaX CaX 146.4427 3_555 . 7_555 N CaX CaX CaX 131.8103 3_555 . 9_455 N CaX CaX AlY 56.7891 3_555 . 1_555 N CaX CaX AlY 56.7891 3_555 . 13_555 N CaX CaX AlY 155.9052 3_555 . 16_455 N CaX CaX AlY 100.5197 3_555 . 104_344 N CaX CaX SiZ 114.0948 3_555 . 3_555 N CaX CaX SiZ 65.9052 3_555 . 6_554 N CaX CaX O 147.779(9) 3_555 . 14_455 N CaX CaX O 132.162(8) 3_555 . 24_455 N CaX CaX O 93.228(8) 3_555 . -3_565 N CaX CaX O 107.583(7) 3_555 . -10_554 N CaX CaX O 39.278(7) 3_555 . 122_434 N CaX CaX O 80.399(9) 3_555 . 123_533 N CaX CaX O 42.648(8) 3_555 . -108_534 N CaX CaX O 78.508(8) 3_555 . -112_543 N CaX CaX CaX 60.0 7_555 . 9_455 N CaX CaX AlY 155.9052 7_555 . 1_555 N CaX CaX AlY 100.5197 7_555 . 13_555 N CaX CaX AlY 56.7891 7_555 . 16_455 N CaX CaX AlY 56.7891 7_555 . 104_344 N CaX CaX SiZ 65.9052 7_555 . 3_555 N CaX CaX SiZ 114.0948 7_555 . 6_554 N CaX CaX O 42.648(8) 7_555 . 14_455 N CaX CaX O 78.508(8) 7_555 . 24_455 N CaX CaX O 80.399(9) 7_555 . -3_565 N CaX CaX O 39.278(7) 7_555 . -10_554 N CaX CaX O 107.583(7) 7_555 . 122_434 N CaX CaX O 93.228(8) 7_555 . 123_533 N CaX CaX O 147.779(9) 7_555 . -108_534 N CaX CaX O 132.162(8) 7_555 . -112_543 N CaX CaX AlY 100.5197 9_455 . 1_555 N CaX CaX AlY 155.9052 9_455 . 13_555 N CaX CaX AlY 56.7891 9_455 . 16_455 N CaX CaX AlY 56.7891 9_455 . 104_344 N CaX CaX SiZ 114.0948 9_455 . 3_555 N CaX CaX SiZ 65.9052 9_455 . 6_554 N CaX CaX O 80.399(9) 9_455 . 14_455 N CaX CaX O 39.278(7) 9_455 . 24_455 N CaX CaX O 42.648(8) 9_455 . -3_565 N CaX CaX O 78.508(8) 9_455 . -10_554 N CaX CaX O 132.162(8) 9_455 . 122_434 N CaX CaX O 147.779(9) 9_455 . 123_533 N CaX CaX O 93.228(8) 9_455 . -108_534 N CaX CaX O 107.583(7) 9_455 . -112_543 N AlY CaX AlY 101.537 1_555 . 13_555 N AlY CaX AlY 101.537 1_555 . 16_455 N AlY CaX AlY 126.8699 1_555 . 104_344 N AlY CaX SiZ 116.5651 1_555 . 3_555 N AlY CaX SiZ 63.435 1_555 . 6_554 N AlY CaX O 125.485(8) 1_555 . 14_455 N AlY CaX O 77.410(8) 1_555 . 24_455 N AlY CaX O 94.500(9) 1_555 . -3_565 N AlY CaX O 158.247(8) 1_555 . -10_554 N AlY CaX O 96.045(7) 1_555 . 122_434 N AlY CaX O 99.414(8) 1_555 . 123_533 N AlY CaX O 34.663(9) 1_555 . -108_534 N AlY CaX O 35.302(9) 1_555 . -112_543 N AlY CaX AlY 126.8699 13_555 . 16_455 N AlY CaX AlY 101.537 13_555 . 104_344 N AlY CaX SiZ 63.435 13_555 . 3_555 N AlY CaX SiZ 116.5651 13_555 . 6_554 N AlY CaX O 94.500(9) 13_555 . 14_455 N AlY CaX O 158.247(8) 13_555 . 24_455 N AlY CaX O 125.485(8) 13_555 . -3_565 N AlY CaX O 77.410(8) 13_555 . -10_554 N AlY CaX O 35.302(9) 13_555 . 122_434 N AlY CaX O 34.663(9) 13_555 . 123_533 N AlY CaX O 99.414(8) 13_555 . -108_534 N AlY CaX O 96.045(7) 13_555 . -112_543 N AlY CaX AlY 101.537 16_455 . 104_344 N AlY CaX SiZ 63.435 16_455 . 3_555 N AlY CaX SiZ 116.565 16_455 . 6_554 N AlY CaX O 34.663(9) 16_455 . 14_455 N AlY CaX O 35.302(9) 16_455 . 24_455 N AlY CaX O 99.414(8) 16_455 . -3_565 N AlY CaX O 96.045(7) 16_455 . -10_554 N AlY CaX O 158.247(8) 16_455 . 122_434 N AlY CaX O 94.500(9) 16_455 . 123_533 N AlY CaX O 125.485(8) 16_455 . -108_534 N AlY CaX O 77.410(8) 16_455 . -112_543 N AlY CaX SiZ 116.565 104_443 . 3_555 N AlY CaX SiZ 63.435 104_443 . 6_554 N AlY CaX O 99.414(8) 104_443 . 14_455 N AlY CaX O 96.045(7) 104_443 . 24_455 N AlY CaX O 34.663(9) 104_443 . -3_565 N AlY CaX O 35.302(9) 104_443 . -10_554 N AlY CaX O 77.410(8) 104_443 . 122_434 N AlY CaX O 125.485(8) 104_443 . 123_533 N AlY CaX O 94.500(9) 104_443 . -108_534 N AlY CaX O 158.247(8) 104_443 . -112_543 N SiZ CaX SiZ 180.0 3_555 . 6_554 N SiZ CaX O 33.709(9) 3_555 . 14_455 N SiZ CaX O 97.237(8) 3_555 . 24_455 N SiZ CaX O 146.291(9) 3_555 . -3_565 N SiZ CaX O 82.763(8) 3_555 . -10_554 N SiZ CaX O 97.237(8) 3_555 . 122_434 N SiZ CaX O 33.709(9) 3_555 . 123_533 N SiZ CaX O 146.291(9) 3_555 . -108_534 N SiZ CaX O 82.763(8) 3_555 . -112_543 N SiZ CaX O 146.291(9) 6_554 . 14_455 N SiZ CaX O 82.763(8) 6_554 . 24_455 N SiZ CaX O 33.709(9) 6_554 . -3_565 N SiZ CaX O 97.237(8) 6_554 . -10_554 N SiZ CaX O 82.763(8) 6_554 . 122_434 N SiZ CaX O 146.291(9) 6_554 . 123_533 N SiZ CaX O 33.709(9) 6_554 . -108_534 N SiZ CaX O 97.237(8) 6_554 . -112_543 N O CaX O 69.856(18) 14_455 . 24_455 N O CaX O 117.209(17) 14_455 . -3_565 N O CaX O 76.048(14) 14_455 . -10_554 N O CaX O 123.639(7) 14_455 . 122_434 N O CaX O 67.418(18) 14_455 . 123_533 N O CaX O 157.938(18) 14_455 . -108_534 N O CaX O 91.807(10) 14_455 . -112_543 N O CaX O 76.048(14) 24_455 . -3_565 N O CaX O 111.619(15) 24_455 . -10_554 N O CaX O 165.526(17) 24_455 . 122_434 N O CaX O 123.639(7) 24_455 . 123_533 N O CaX O 91.807(10) 24_455 . -108_534 N O CaX O 70.325(15) 24_455 . -112_543 N O CaX O 69.856(18) -3_565 . -10_554 N O CaX O 91.807(10) -3_565 . 122_434 N O CaX O 157.938(18) -3_565 . 123_533 N O CaX O 67.418(18) -3_565 . -108_534 N O CaX O 123.639(7) -3_565 . -112_543 N O CaX O 70.325(15) -10_554 . 122_434 N O CaX O 91.807(10) -10_554 . 123_533 N O CaX O 123.639(7) -10_554 . -108_534 N O CaX O 165.526(17) -10_554 . -112_543 N O CaX O 69.856(18) 122_434 . 123_533 N O CaX O 76.048(14) 122_434 . -108_534 N O CaX O 111.619(15) 122_434 . -112_543 N O CaX O 117.209(17) 123_533 . -108_534 N O CaX O 76.048(14) 123_533 . -112_543 N O CaX O 69.856(18) -108_534 . -112_543 N CaX AlY CaX 66.4218 1_555 . 2_555 N CaX AlY CaX 66.4218 1_555 . 3_555 N CaX AlY CaX 180.0 1_555 . -1_555 N CaX AlY CaX 113.5782 1_555 . -2_555 N CaX AlY CaX 113.5782 1_555 . -3_555 N CaX AlY O 85.251(10) 1_555 . 107_533 N CaX AlY O 136.776(9) 1_555 . 108_443 N CaX AlY O 131.869(10) 1_555 . 112_434 N CaX AlY O 94.749(10) 1_555 . -107_444 N CaX AlY O 43.224(9) 1_555 . -108_534 N CaX AlY O 48.131(10) 1_555 . -112_543 N CaX AlY CaX 66.4218 2_555 . 3_555 N CaX AlY CaX 113.5782 2_555 . -1_555 N CaX AlY CaX 180.0 2_555 . -2_555 N CaX AlY CaX 113.5782 2_555 . -3_555 N CaX AlY O 131.869(10) 2_555 . 107_533 N CaX AlY O 85.251(10) 2_555 . 108_443 N CaX AlY O 136.776(9) 2_555 . 112_434 N CaX AlY O 48.131(10) 2_555 . -107_444 N CaX AlY O 94.749(10) 2_555 . -108_534 N CaX AlY O 43.224(9) 2_555 . -112_543 N CaX AlY CaX 113.5782 3_555 . -1_555 N CaX AlY CaX 113.5782 3_555 . -2_555 N CaX AlY CaX 180.0 3_555 . -3_555 N CaX AlY O 136.776(9) 3_555 . 107_533 N CaX AlY O 131.869(10) 3_555 . 108_443 N CaX AlY O 85.251(10) 3_555 . 112_434 N CaX AlY O 43.224(9) 3_555 . -107_444 N CaX AlY O 48.131(10) 3_555 . -108_534 N CaX AlY O 94.749(10) 3_555 . -112_543 N CaX AlY CaX 66.4218 -1_555 . -2_555 N CaX AlY CaX 66.4218 -1_555 . -3_555 N CaX AlY O 94.749(10) -1_555 . 107_533 N CaX AlY O 43.224(9) -1_555 . 108_443 N CaX AlY O 48.131(10) -1_555 . 112_434 N CaX AlY O 85.251(10) -1_555 . -107_444 N CaX AlY O 136.776(9) -1_555 . -108_534 N CaX AlY O 131.869(10) -1_555 . -112_543 N CaX AlY CaX 66.4218 -2_555 . -3_555 N CaX AlY O 48.131(10) -2_555 . 107_533 N CaX AlY O 94.749(10) -2_555 . 108_443 N CaX AlY O 43.224(9) -2_555 . 112_434 N CaX AlY O 131.869(10) -2_555 . -107_444 N CaX AlY O 85.251(10) -2_555 . -108_534 N CaX AlY O 136.776(9) -2_555 . -112_543 N CaX AlY O 43.224(9) -3_555 . 107_533 N CaX AlY O 48.131(10) -3_555 . 108_443 N CaX AlY O 94.749(10) -3_555 . 112_434 N CaX AlY O 136.776(9) -3_555 . -107_444 N CaX AlY O 131.869(10) -3_555 . -108_534 N CaX AlY O 85.251(10) -3_555 . -112_543 N O AlY O 91.197(14) 107_533 . 108_443 N O AlY O 91.197(14) 107_533 . 112_434 N O AlY O 180.0 107_533 . -107_444 N O AlY O 88.803(14) 107_533 . -108_534 N O AlY O 88.803(14) 107_533 . -112_543 N O AlY O 91.197(14) 108_443 . 112_434 N O AlY O 88.803(14) 108_443 . -107_444 N O AlY O 180.0 108_443 . -108_534 N O AlY O 88.803(14) 108_443 . -112_543 N O AlY O 88.803(14) 112_434 . -107_444 N O AlY O 88.803(14) 112_434 . -108_534 N O AlY O 180.0 112_434 . -112_543 N O AlY O 91.197(14) -107_444 . -108_534 N O AlY O 91.197(14) -107_444 . -112_543 N O AlY O 91.197(14) -108_534 . -112_543 N CaX SiZ CaX 180.0 2_555 . 19_545 N CaX SiZ O 51.271(11) 2_555 . 15_545 N CaX SiZ O 128.729(11) 2_555 . -4_644 N CaX SiZ O 128.729(11) 2_555 . 110_534 N CaX SiZ O 51.271(11) 2_555 . 121_443 N CaX SiZ O 128.729(11) 19_545 . 15_545 N CaX SiZ O 51.271(11) 19_545 . -4_644 N CaX SiZ O 51.271(11) 19_545 . 110_534 N CaX SiZ O 128.729(11) 19_545 . 121_443 N O SiZ O 113.043(12) 15_545 . -4_644 N O SiZ O 113.042(12) 15_545 . 110_534 N O SiZ O 102.543(22) 15_545 . 121_443 N O SiZ O 102.543(22) -4_644 . 110_534 N O SiZ O 113.043(12) -4_644 . 121_443 N O SiZ O 113.043(12) 110_534 . 121_443 N CaX O CaX 98.074(12) 24_455 . -2_556 N CaX O AlY 96.567(14) 24_455 . 105_335 N CaX O SiZ 121.455(18) 24_455 . 21_455 N CaX O AlY 102.113(14) -2_556 . 105_335 N CaX O SiZ 95.020(15) -2_556 . 21_455 N AlY O SiZ 135.478(20) 105_434 . 21_455 N # Information for phase 3 data_2PRO_2PH_HESS_JEFPIT_phase_3 _pd_block_id 2013-04-17T16:11|2PRO_2PH_HESS_JEFPIT_phase3|sa|| #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name "from H:/Mainfolder/Filesfrommaxtor/XRD-data/GARNETS/11bmb_march201" _cell_length_a 11.843603(9) _cell_length_b 11.843603 _cell_length_c 11.843603 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1661.313(4) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M "I a -3 d" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/2,+y,-z+1/2 5 -z+1/2,+x+1/2,+y 6 +y,-z+1/2,+x+1/2 7 -z,+x+1/2,-y+1/2 8 -y+1/2,-z,+x+1/2 9 +y+1/2,-z+1/2,-x 10 -x,+y+1/2,-z+1/2 11 -z+1/2,-x,+y+1/2 12 +x+1/2,-y+1/2,-z 13 +y+1/4,+x+1/4,+z+1/4 14 +z+1/4,+y+1/4,+x+1/4 15 +x+1/4,+z+1/4,+y+1/4 16 +y+3/4,+x+1/4,-z+1/4 17 -z+1/4,+y+3/4,+x+1/4 18 +x+1/4,-z+1/4,+y+3/4 19 -z+3/4,+y+3/4,-x+1/4 20 -x+1/4,-z+3/4,+y+3/4 21 +x+3/4,-z+1/4,-y+3/4 22 -y+3/4,+x+3/4,-z+1/4 23 -z+1/4,-y+3/4,+x+3/4 24 +y+3/4,-x+1/4,-z+3/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+1/2,-y,+z+1/2 -5 +z+1/2,-x+1/2,-y -6 -y,+z+1/2,-x+1/2 -7 +z,-x+1/2,+y+1/2 -8 +y+1/2,+z,-x+1/2 -9 -y+1/2,+z+1/2,+x -10 +x,-y+1/2,+z+1/2 -11 +z+1/2,+x,-y+1/2 -12 -x+1/2,+y+1/2,+z -13 -y+3/4,-x+3/4,-z+3/4 -14 -z+3/4,-y+3/4,-x+3/4 -15 -x+3/4,-z+3/4,-y+3/4 -16 -y+1/4,-x+3/4,+z+3/4 -17 +z+3/4,-y+1/4,-x+3/4 -18 -x+3/4,+z+3/4,-y+1/4 -19 +z+1/4,-y+1/4,+x+3/4 -20 +x+3/4,+z+1/4,-y+1/4 -21 -x+1/4,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/4,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/4 -24 -y+1/4,+x+3/4,+z+1/4 101 +x+1/2,+y+1/2,+z+1/2 102 +z+1/2,+x+1/2,+y+1/2 103 +y+1/2,+z+1/2,+x+1/2 104 +x,+y+1/2,-z 105 -z,+x,+y+1/2 106 +y+1/2,-z,+x 107 -z+1/2,+x,-y 108 -y,-z+1/2,+x 109 +y,-z,-x+1/2 110 -x+1/2,+y,-z 111 -z,-x+1/2,+y 112 +x,-y,-z+1/2 113 +y+3/4,+x+3/4,+z+3/4 114 +z+3/4,+y+3/4,+x+3/4 115 +x+3/4,+z+3/4,+y+3/4 116 +y+1/4,+x+3/4,-z+3/4 117 -z+3/4,+y+1/4,+x+3/4 118 +x+3/4,-z+3/4,+y+1/4 119 -z+1/4,+y+1/4,-x+3/4 120 -x+3/4,-z+1/4,+y+1/4 121 +x+1/4,-z+3/4,-y+1/4 122 -y+1/4,+x+1/4,-z+3/4 123 -z+3/4,-y+1/4,+x+1/4 124 +y+1/4,-x+3/4,-z+1/4 -101 -x+1/2,-y+1/2,-z+1/2 -102 -z+1/2,-x+1/2,-y+1/2 -103 -y+1/2,-z+1/2,-x+1/2 -104 -x,-y+1/2,+z -105 +z,-x,-y+1/2 -106 -y+1/2,+z,-x -107 +z+1/2,-x,+y -108 +y,+z+1/2,-x -109 -y,+z,+x+1/2 -110 +x+1/2,-y,+z -111 +z,+x+1/2,-y -112 -x,+y,+z+1/2 -113 -y+1/4,-x+1/4,-z+1/4 -114 -z+1/4,-y+1/4,-x+1/4 -115 -x+1/4,-z+1/4,-y+1/4 -116 -y+3/4,-x+1/4,+z+1/4 -117 +z+1/4,-y+3/4,-x+1/4 -118 -x+1/4,+z+1/4,-y+3/4 -119 +z+3/4,-y+3/4,+x+1/4 -120 +x+1/4,+z+3/4,-y+3/4 -121 -x+3/4,+z+1/4,+y+3/4 -122 +y+3/4,-x+3/4,+z+1/4 -123 +z+1/4,+y+3/4,-x+3/4 -124 -y+3/4,+x+1/4,+z+3/4 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ca CaX 0.0 0.25 0.125 0.9509(28) Uiso 0.00471(4) 24 Al AlY 0.0 0.0 0.0 0.9798(31) Uiso 0.00346(6) 16 Si SiZ 0.375 0.0 0.25 0.9371(27) Uiso 0.00230(6) 24 O O 0.03901(10) 0.04405(10) 0.64974(10) 1.0 Uiso 0.00807(7) 96 loop_ _atom_type_symbol _atom_type_number_in_cell Ca 22.823 Al 15.677 Si 22.491 O 96.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Al0.16 Ca0.24 O Si0.23" _chemical_formula_weight 36.51 _cell_formula_units_Z 96 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag CaX CaX 3.62635 . 2_555 N CaX CaX 3.62635 . 3_555 N CaX CaX 3.62635 . 7_555 N CaX CaX 3.62635 . 9_455 N CaX AlY 3.31039 . 1_555 N CaX AlY 3.31039 . 13_555 N CaX AlY 3.31039 . 16_455 N CaX AlY 3.31039 . 104_555 N CaX SiZ 3.62635 . 2_555 N CaX SiZ 2.9609 . 3_555 N CaX SiZ 3.62635 . 4_455 N CaX SiZ 2.9609 . 6_554 N CaX SiZ 3.62635 . 22_445 N CaX SiZ 3.62635 . -12_555 N CaX O 2.3356(11) . 14_455 N CaX O 2.4998(12) . 24_455 N CaX O 2.3356(11) . -3_565 N CaX O 2.4998(12) . -10_554 N CaX O 2.4998(12) . 122_555 N CaX O 2.3356(11) . 123_555 N CaX O 2.3356(11) . -108_434 N CaX O 2.4998(12) . -112_443 N AlY CaX 3.31039 . 1_555 N AlY CaX 3.31039 . 2_555 N AlY CaX 3.31039 . 3_555 N AlY CaX 3.31039 . -1_555 N AlY CaX 3.31039 . -2_555 N AlY CaX 3.31039 . -3_555 N AlY O 1.9055(13) . 107_555 N AlY O 1.9055(13) . 108_555 N AlY O 1.9055(13) . 112_555 N AlY O 1.9055(13) . -107_344 N AlY O 1.9055(13) . -108_434 N AlY O 1.9055(13) . -112_443 N SiZ CaX 2.9609 . 2_555 N SiZ CaX 3.62635 . 3_555 N SiZ CaX 3.62635 . 4_555 N SiZ CaX 3.62635 . 8_555 N SiZ CaX 2.9609 . 19_545 N SiZ CaX 3.62635 . 22_545 N SiZ O 1.6490(12) . 15_545 N SiZ O 1.6490(12) . -4_554 N SiZ O 1.6490(12) . 110_556 N SiZ O 1.6490(12) . 121_555 N O CaX 2.4998(12) . 24_455 N O CaX 2.3356(11) . -2_556 N O AlY 1.9055(13) . 105_555 N O SiZ 1.6490(12) . 21_455 N loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag CaX CaX CaX 60.0 2_555 . 3_555 N CaX CaX CaX 131.8103 2_555 . 7_555 N CaX CaX CaX 146.4427 2_555 . 9_455 N CaX CaX AlY 56.7891 2_555 . 1_555 N CaX CaX AlY 56.7891 2_555 . 13_555 N CaX CaX AlY 100.5197 2_555 . 16_455 N CaX CaX AlY 155.9052 2_555 . 104_344 N CaX CaX SiZ 65.9052 2_555 . 3_555 N CaX CaX SiZ 114.0948 2_555 . 6_554 N CaX CaX O 92.889(30) 2_555 . 14_455 N CaX CaX O 107.176(25) 2_555 . 24_455 N CaX CaX O 147.758(31) 2_555 . -3_565 N CaX CaX O 132.329(28) 2_555 . -10_554 N CaX CaX O 78.487(27) 2_555 . 122_434 N CaX CaX O 43.160(29) 2_555 . 123_533 N CaX CaX O 80.401(31) 2_555 . -108_534 N CaX CaX O 39.726(25) 2_555 . -112_543 N CaX CaX CaX 146.4427 3_555 . 7_555 N CaX CaX CaX 131.8103 3_555 . 9_455 N CaX CaX AlY 56.7891 3_555 . 1_555 N CaX CaX AlY 56.7891 3_555 . 13_555 N CaX CaX AlY 155.9052 3_555 . 16_455 N CaX CaX AlY 100.5197 3_555 . 104_344 N CaX CaX SiZ 114.0948 3_555 . 3_555 N CaX CaX SiZ 65.9052 3_555 . 6_554 N CaX CaX O 147.758(31) 3_555 . 14_455 N CaX CaX O 132.329(28) 3_555 . 24_455 N CaX CaX O 92.889(30) 3_555 . -3_565 N CaX CaX O 107.176(25) 3_555 . -10_554 N CaX CaX O 39.726(25) 3_555 . 122_434 N CaX CaX O 80.401(31) 3_555 . 123_533 N CaX CaX O 43.160(29) 3_555 . -108_534 N CaX CaX O 78.487(27) 3_555 . -112_543 N CaX CaX CaX 60.0 7_555 . 9_455 N CaX CaX AlY 155.9052 7_555 . 1_555 N CaX CaX AlY 100.5197 7_555 . 13_555 N CaX CaX AlY 56.7891 7_555 . 16_455 N CaX CaX AlY 56.7891 7_555 . 104_344 N CaX CaX SiZ 65.9052 7_555 . 3_555 N CaX CaX SiZ 114.0948 7_555 . 6_554 N CaX CaX O 43.160(29) 7_555 . 14_455 N CaX CaX O 78.487(27) 7_555 . 24_455 N CaX CaX O 80.401(31) 7_555 . -3_565 N CaX CaX O 39.726(25) 7_555 . -10_554 N CaX CaX O 107.176(25) 7_555 . 122_434 N CaX CaX O 92.889(30) 7_555 . 123_533 N CaX CaX O 147.758(31) 7_555 . -108_534 N CaX CaX O 132.329(28) 7_555 . -112_543 N CaX CaX AlY 100.5197 9_455 . 1_555 N CaX CaX AlY 155.9052 9_455 . 13_555 N CaX CaX AlY 56.7891 9_455 . 16_455 N CaX CaX AlY 56.7891 9_455 . 104_344 N CaX CaX SiZ 114.0948 9_455 . 3_555 N CaX CaX SiZ 65.9052 9_455 . 6_554 N CaX CaX O 80.401(31) 9_455 . 14_455 N CaX CaX O 39.726(25) 9_455 . 24_455 N CaX CaX O 43.160(29) 9_455 . -3_565 N CaX CaX O 78.487(27) 9_455 . -10_554 N CaX CaX O 132.329(28) 9_455 . 122_434 N CaX CaX O 147.758(31) 9_455 . 123_533 N CaX CaX O 92.889(30) 9_455 . -108_534 N CaX CaX O 107.176(25) 9_455 . -112_543 N AlY CaX AlY 101.537 1_555 . 13_555 N AlY CaX AlY 101.537 1_555 . 16_455 N AlY CaX AlY 126.8699 1_555 . 104_344 N AlY CaX SiZ 116.5651 1_555 . 3_555 N AlY CaX SiZ 63.435 1_555 . 6_554 N AlY CaX O 124.870(29) 1_555 . 14_455 N AlY CaX O 77.424(27) 1_555 . 24_455 N AlY CaX O 94.748(31) 1_555 . -3_565 N AlY CaX O 157.694(26) 1_555 . -10_554 N AlY CaX O 96.481(25) 1_555 . 122_434 N AlY CaX O 99.912(29) 1_555 . 123_533 N AlY CaX O 34.245(31) 1_555 . -108_534 N AlY CaX O 34.884(29) 1_555 . -112_543 N AlY CaX AlY 126.8699 13_555 . 16_455 N AlY CaX AlY 101.537 13_555 . 104_344 N AlY CaX SiZ 63.435 13_555 . 3_555 N AlY CaX SiZ 116.5651 13_555 . 6_554 N AlY CaX O 94.748(31) 13_555 . 14_455 N AlY CaX O 157.694(26) 13_555 . 24_455 N AlY CaX O 124.870(29) 13_555 . -3_565 N AlY CaX O 77.424(27) 13_555 . -10_554 N AlY CaX O 34.884(29) 13_555 . 122_434 N AlY CaX O 34.245(31) 13_555 . 123_533 N AlY CaX O 99.912(29) 13_555 . -108_534 N AlY CaX O 96.481(25) 13_555 . -112_543 N AlY CaX AlY 101.537 16_455 . 104_344 N AlY CaX SiZ 63.435 16_455 . 3_555 N AlY CaX SiZ 116.565 16_455 . 6_554 N AlY CaX O 34.245(31) 16_455 . 14_455 N AlY CaX O 34.884(29) 16_455 . 24_455 N AlY CaX O 99.912(29) 16_455 . -3_565 N AlY CaX O 96.481(25) 16_455 . -10_554 N AlY CaX O 157.694(26) 16_455 . 122_434 N AlY CaX O 94.748(31) 16_455 . 123_533 N AlY CaX O 124.870(29) 16_455 . -108_534 N AlY CaX O 77.424(27) 16_455 . -112_543 N AlY CaX SiZ 116.565 104_443 . 3_555 N AlY CaX SiZ 63.435 104_443 . 6_554 N AlY CaX O 99.912(29) 104_443 . 14_455 N AlY CaX O 96.481(25) 104_443 . 24_455 N AlY CaX O 34.245(31) 104_443 . -3_565 N AlY CaX O 34.884(29) 104_443 . -10_554 N AlY CaX O 77.424(27) 104_443 . 122_434 N AlY CaX O 124.870(29) 104_443 . 123_533 N AlY CaX O 94.748(31) 104_443 . -108_534 N AlY CaX O 157.694(26) 104_443 . -112_543 N SiZ CaX SiZ 180.0 3_555 . 6_554 N SiZ CaX O 33.730(31) 3_555 . 14_455 N SiZ CaX O 96.733(28) 3_555 . 24_455 N SiZ CaX O 146.270(31) 3_555 . -3_565 N SiZ CaX O 83.267(28) 3_555 . -10_554 N SiZ CaX O 96.733(28) 3_555 . 122_434 N SiZ CaX O 33.730(31) 3_555 . 123_533 N SiZ CaX O 146.270(31) 3_555 . -108_534 N SiZ CaX O 83.267(28) 3_555 . -112_543 N SiZ CaX O 146.270(31) 6_554 . 14_455 N SiZ CaX O 83.267(28) 6_554 . 24_455 N SiZ CaX O 33.730(31) 6_554 . -3_565 N SiZ CaX O 96.733(28) 6_554 . -10_554 N SiZ CaX O 83.267(28) 6_554 . 122_434 N SiZ CaX O 146.270(31) 6_554 . 123_533 N SiZ CaX O 33.730(31) 6_554 . -108_534 N SiZ CaX O 96.733(28) 6_554 . -112_543 N O CaX O 69.07(6) 14_455 . 24_455 N O CaX O 117.68(6) 14_455 . -3_565 N O CaX O 77.20(5) 14_455 . -10_554 N O CaX O 123.523(23) 14_455 . 122_434 N O CaX O 67.46(6) 14_455 . 123_533 N O CaX O 156.75(6) 14_455 . -108_534 N O CaX O 91.518(35) 14_455 . -112_543 N O CaX O 77.20(5) 24_455 . -3_565 N O CaX O 111.99(5) 24_455 . -10_554 N O CaX O 166.53(6) 24_455 . 122_434 N O CaX O 123.523(23) 24_455 . 123_533 N O CaX O 91.518(35) 24_455 . -108_534 N O CaX O 69.70(5) 24_455 . -112_543 N O CaX O 69.07(6) -3_565 . -10_554 N O CaX O 91.518(35) -3_565 . 122_434 N O CaX O 156.75(6) -3_565 . 123_533 N O CaX O 67.46(6) -3_565 . -108_534 N O CaX O 123.523(23) -3_565 . -112_543 N O CaX O 69.70(5) -10_554 . 122_434 N O CaX O 91.518(35) -10_554 . 123_533 N O CaX O 123.523(23) -10_554 . -108_534 N O CaX O 166.53(6) -10_554 . -112_543 N O CaX O 69.07(6) 122_434 . 123_533 N O CaX O 77.20(5) 122_434 . -108_534 N O CaX O 111.99(5) 122_434 . -112_543 N O CaX O 117.68(6) 123_533 . -108_534 N O CaX O 77.20(5) 123_533 . -112_543 N O CaX O 69.07(6) -108_534 . -112_543 N CaX AlY CaX 66.4218 1_555 . 2_555 N CaX AlY CaX 66.4218 1_555 . 3_555 N CaX AlY CaX 180.0 1_555 . -1_555 N CaX AlY CaX 113.5782 1_555 . -2_555 N CaX AlY CaX 113.5782 1_555 . -3_555 N CaX AlY O 84.58(4) 1_555 . 107_533 N CaX AlY O 136.389(32) 1_555 . 108_443 N CaX AlY O 131.385(35) 1_555 . 112_434 N CaX AlY O 95.42(4) 1_555 . -107_444 N CaX AlY O 43.611(32) 1_555 . -108_534 N CaX AlY O 48.615(35) 1_555 . -112_543 N CaX AlY CaX 66.4218 2_555 . 3_555 N CaX AlY CaX 113.5782 2_555 . -1_555 N CaX AlY CaX 180.0 2_555 . -2_555 N CaX AlY CaX 113.5782 2_555 . -3_555 N CaX AlY O 131.385(35) 2_555 . 107_533 N CaX AlY O 84.58(4) 2_555 . 108_443 N CaX AlY O 136.389(32) 2_555 . 112_434 N CaX AlY O 48.615(35) 2_555 . -107_444 N CaX AlY O 95.42(4) 2_555 . -108_534 N CaX AlY O 43.611(32) 2_555 . -112_543 N CaX AlY CaX 113.5782 3_555 . -1_555 N CaX AlY CaX 113.5782 3_555 . -2_555 N CaX AlY CaX 180.0 3_555 . -3_555 N CaX AlY O 136.389(32) 3_555 . 107_533 N CaX AlY O 131.385(35) 3_555 . 108_443 N CaX AlY O 84.58(4) 3_555 . 112_434 N CaX AlY O 43.611(32) 3_555 . -107_444 N CaX AlY O 48.615(35) 3_555 . -108_534 N CaX AlY O 95.42(4) 3_555 . -112_543 N CaX AlY CaX 66.4218 -1_555 . -2_555 N CaX AlY CaX 66.4218 -1_555 . -3_555 N CaX AlY O 95.42(4) -1_555 . 107_533 N CaX AlY O 43.611(32) -1_555 . 108_443 N CaX AlY O 48.615(35) -1_555 . 112_434 N CaX AlY O 84.58(4) -1_555 . -107_444 N CaX AlY O 136.389(32) -1_555 . -108_534 N CaX AlY O 131.385(35) -1_555 . -112_543 N CaX AlY CaX 66.4218 -2_555 . -3_555 N CaX AlY O 48.615(35) -2_555 . 107_533 N CaX AlY O 95.42(4) -2_555 . 108_443 N CaX AlY O 43.611(32) -2_555 . 112_434 N CaX AlY O 131.385(35) -2_555 . -107_444 N CaX AlY O 84.58(4) -2_555 . -108_534 N CaX AlY O 136.389(32) -2_555 . -112_543 N CaX AlY O 43.611(32) -3_555 . 107_533 N CaX AlY O 48.615(35) -3_555 . 108_443 N CaX AlY O 95.42(4) -3_555 . 112_434 N CaX AlY O 136.389(32) -3_555 . -107_444 N CaX AlY O 131.385(35) -3_555 . -108_534 N CaX AlY O 84.58(4) -3_555 . -112_543 N O AlY O 92.13(5) 107_533 . 108_443 N O AlY O 92.13(5) 107_533 . 112_434 N O AlY O 180.0 107_533 . -107_444 N O AlY O 87.87(5) 107_533 . -108_534 N O AlY O 87.87(5) 107_533 . -112_543 N O AlY O 92.13(5) 108_443 . 112_434 N O AlY O 87.87(5) 108_443 . -107_444 N O AlY O 180.0 108_443 . -108_534 N O AlY O 87.87(5) 108_443 . -112_543 N O AlY O 87.87(5) 112_434 . -107_444 N O AlY O 87.87(5) 112_434 . -108_534 N O AlY O 180.0 112_434 . -112_543 N O AlY O 92.13(5) -107_444 . -108_534 N O AlY O 92.13(5) -107_444 . -112_543 N O AlY O 92.13(5) -108_534 . -112_543 N CaX SiZ CaX 180.0 2_555 . 19_545 N CaX SiZ O 51.86(4) 2_555 . 15_545 N CaX SiZ O 128.14(4) 2_555 . -4_644 N CaX SiZ O 128.14(4) 2_555 . 110_534 N CaX SiZ O 51.86(4) 2_555 . 121_443 N CaX SiZ O 128.14(4) 19_545 . 15_545 N CaX SiZ O 51.86(4) 19_545 . -4_644 N CaX SiZ O 51.86(4) 19_545 . 110_534 N CaX SiZ O 128.14(4) 19_545 . 121_443 N O SiZ O 112.42(4) 15_545 . -4_644 N O SiZ O 112.42(4) 15_545 . 110_534 N O SiZ O 103.72(7) 15_545 . 121_443 N O SiZ O 103.72(7) -4_644 . 110_534 N O SiZ O 112.42(4) -4_644 . 121_443 N O SiZ O 112.42(4) 110_534 . 121_443 N CaX O CaX 97.11(4) 24_455 . -2_556 N CaX O AlY 96.50(5) 24_455 . 105_335 N CaX O SiZ 120.48(6) 24_455 . 21_455 N CaX O AlY 102.14(5) -2_556 . 105_335 N CaX O SiZ 94.41(5) -2_556 . 21_455 N AlY O SiZ 137.16(7) 105_434 . 21_455 N #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#