data_p-3
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Mg0.56 O13.37 Te3 Zn1.75'
_chemical_formula_weight          724.32
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Te'  'Te'  -0.5308   1.6751
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg'  'Mg'   0.0486   0.0363
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zn'  'Zn'   0.2839   1.4301
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            ?
_symmetry_space_group_name_H-M    ?
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x-y, x, z+1/2'
 '-y, x-y, z'
 '-x, -y, z+1/2'
 '-x+y, -x, z'
 'y, -x+y, z+1/2'
 '-x, -y, -z'
 '-x+y, -x, -z-1/2'
 'y, -x+y, -z'
 'x, y, -z-1/2'
 'x-y, x, -z'
 '-y, x-y, -z-1/2'
 
_cell_length_a                    9.40(2)
_cell_length_b                    9.40(2)
_cell_length_c                    7.657(17)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      586(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     4.106
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              644
_exptl_absorpt_coefficient_mu     11.002
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             1415
_diffrn_reflns_av_R_equivalents   0.1248
_diffrn_reflns_av_sigmaI/netI     0.0692
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -6
_diffrn_reflns_limit_l_max        6
_diffrn_reflns_theta_min          2.50
_diffrn_reflns_theta_max          22.63
_reflns_number_total              250
_reflns_number_gt                 202
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          250
_refine_ls_number_parameters      40
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0592
_refine_ls_R_factor_gt            0.0451
_refine_ls_wR_factor_ref          0.1117
_refine_ls_wR_factor_gt           0.1028
_refine_ls_goodness_of_fit_ref    1.156
_refine_ls_restrained_S_all       1.156
_refine_ls_shift/su_max           0.185
_refine_ls_shift/su_mean          0.005
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Te1 Te 0.49883(17) 0.54048(17) 0.2500 0.0231(8) Uani 1 2 d S . .
Zn1 Zn 0.3333 0.6667 -0.0610(6) 0.0267(17) Uani 0.873(14) 3 d SP . .
O1 O 0.5045(16) 0.3445(19) 0.2500 0.030(4) Uani 1 2 d S . .
O2 O 0.3448(14) 0.4871(13) 0.4289(18) 0.037(3) Uani 1 1 d . . .
Mg1 Mg 0.0000 1.0000 -0.173(4) 0.004(15) Uani 0.28(4) 3 d SP . .
OW1 O 0.192(4) 0.135(4) 0.332(4) 0.038(16) Uiso 0.37(4) 1 d P . .
OW2 O 0.795(4) 0.860(4) 0.013(5) 0.038(15) Uiso 0.36(5) 1 d P . .
 
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Te1 0.0205(9) 0.0215(10) 0.0261(16) 0.000 0.000 0.0097(7)
Zn1 0.0261(17) 0.0261(17) 0.028(4) 0.000 0.000 0.0131(8)
O1 0.015(8) 0.025(8) 0.035(14) 0.000 0.000 -0.002(6)
O2 0.033(6) 0.035(7) 0.036(10) 0.000(6) 0.001(6) 0.012(5)
Mg1 0.007(13) 0.007(13) 0.00(4) 0.000 0.000 0.003(6)
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Te1 O1 1.870(16) . ?
Te1 O2 1.870(13) 10_556 ?
Te1 O2 1.870(13) . ?
Zn1 O2 2.016(12) 8_566 ?
Zn1 O2 2.016(12) 12_666 ?
Zn1 O2 2.016(12) 10_556 ?
Zn1 O1 2.142(11) 9_565 ?
Zn1 O1 2.142(11) 2_554 ?
Zn1 O1 2.142(11) 7_665 ?
Zn1 Zn1 2.895(11) 8_565 ?
O1 Zn1 2.142(11) 2_655 ?
O1 Zn1 2.142(11) 7_665 ?
O2 Zn1 2.016(12) 8_566 ?
Mg1 Mg1 1.17(6) 8_465 ?
Mg1 OW1 1.61(3) 2_564 ?
Mg1 OW1 1.61(3) 4_564 ?
Mg1 OW1 1.61(3) 6_564 ?
Mg1 OW1 2.02(4) 7_565 ?
Mg1 OW1 2.02(4) 11_565 ?
Mg1 OW1 2.02(4) 9_565 ?
Mg1 OW2 2.10(4) 7_675 ?
Mg1 OW2 2.10(4) 9_465 ?
Mg1 OW2 2.10(4) 11 ?
Mg1 OW2 2.22(4) 5_575 ?
Mg1 OW2 2.22(4) 3_665 ?
OW1 OW1 1.26(7) 10_556 ?
OW1 OW2 1.38(4) 4_665 ?
OW1 Mg1 1.61(3) 2_655 ?
OW1 Mg1 2.02(4) 7_565 ?
OW2 OW1 1.38(4) 4_664 ?
OW2 OW2 1.71(3) 9_565 ?
OW2 OW2 1.71(3) 11_655 ?
OW2 Mg1 2.10(4) 7_675 ?
OW2 Mg1 2.22(4) 1_655 ?
 
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_3
 _geom_angle_publ_flag
O1 Te1 O2 97.8(4) . 10_556 ?
O1 Te1 O2 97.8(4) . . ?
O2 Te1 O2 94.2(8) 10_556 . ?
O2 Zn1 O2 97.0(5) 8_566 12_666 ?
O2 Zn1 O2 97.0(5) 8_566 10_556 ?
O2 Zn1 O2 97.0(5) 12_666 10_556 ?
O2 Zn1 O1 94.8(5) 8_566 9_565 ?
O2 Zn1 O1 87.8(5) 12_666 9_565 ?
O2 Zn1 O1 166.6(5) 10_556 9_565 ?
O2 Zn1 O1 87.8(5) 8_566 2_554 ?
O2 Zn1 O1 166.6(5) 12_666 2_554 ?
O2 Zn1 O1 94.8(5) 10_556 2_554 ?
O1 Zn1 O1 79.4(4) 9_565 2_554 ?
O2 Zn1 O1 166.6(5) 8_566 7_665 ?
O2 Zn1 O1 94.8(5) 12_666 7_665 ?
O2 Zn1 O1 87.8(5) 10_556 7_665 ?
O1 Zn1 O1 79.4(4) 9_565 7_665 ?
O1 Zn1 O1 79.4(4) 2_554 7_665 ?
O2 Zn1 Zn1 120.1(4) 8_566 8_565 ?
O2 Zn1 Zn1 120.1(4) 12_666 8_565 ?
O2 Zn1 Zn1 120.1(4) 10_556 8_565 ?
O1 Zn1 Zn1 47.5(3) 9_565 8_565 ?
O1 Zn1 Zn1 47.5(3) 2_554 8_565 ?
O1 Zn1 Zn1 47.5(3) 7_665 8_565 ?
Te1 O1 Zn1 114.8(5) . 2_655 ?
Te1 O1 Zn1 114.8(5) . 7_665 ?
Zn1 O1 Zn1 85.0(6) 2_655 7_665 ?
Te1 O2 Zn1 120.1(6) . 8_566 ?
Mg1 Mg1 OW1 91.6(16) 8_465 2_564 ?
Mg1 Mg1 OW1 91.6(16) 8_465 4_564 ?
OW1 Mg1 OW1 119.92(16) 2_564 4_564 ?
Mg1 Mg1 OW1 91.6(16) 8_465 6_564 ?
OW1 Mg1 OW1 119.92(17) 2_564 6_564 ?
OW1 Mg1 OW1 119.92(16) 4_564 6_564 ?
Mg1 Mg1 OW1 52.8(12) 8_465 7_565 ?
OW1 Mg1 OW1 114.5(11) 2_564 7_565 ?
OW1 Mg1 OW1 39(2) 4_564 7_565 ?
OW1 Mg1 OW1 114.5(11) 6_564 7_565 ?
Mg1 Mg1 OW1 52.8(12) 8_465 11_565 ?
OW1 Mg1 OW1 39(2) 2_564 11_565 ?
OW1 Mg1 OW1 114.5(11) 4_564 11_565 ?
OW1 Mg1 OW1 114.5(11) 6_564 11_565 ?
OW1 Mg1 OW1 87.3(17) 7_565 11_565 ?
Mg1 Mg1 OW1 52.8(12) 8_465 9_565 ?
OW1 Mg1 OW1 114.5(11) 2_564 9_565 ?
OW1 Mg1 OW1 114.5(11) 4_564 9_565 ?
OW1 Mg1 OW1 39(2) 6_564 9_565 ?
OW1 Mg1 OW1 87.3(17) 7_565 9_565 ?
OW1 Mg1 OW1 87.3(17) 11_565 9_565 ?
Mg1 Mg1 OW2 125.9(12) 8_465 7_675 ?
OW1 Mg1 OW2 65.9(15) 2_564 7_675 ?
OW1 Mg1 OW2 143(2) 4_564 7_675 ?
OW1 Mg1 OW2 64.3(15) 6_564 7_675 ?
OW1 Mg1 OW2 178.5(18) 7_565 7_675 ?
OW1 Mg1 OW2 92.4(11) 11_565 7_675 ?
OW1 Mg1 OW2 91.2(11) 9_565 7_675 ?
Mg1 Mg1 OW2 125.9(12) 8_465 9_465 ?
OW1 Mg1 OW2 64.3(15) 2_564 9_465 ?
OW1 Mg1 OW2 65.9(15) 4_564 9_465 ?
OW1 Mg1 OW2 143(2) 6_564 9_465 ?
OW1 Mg1 OW2 92.4(11) 7_565 9_465 ?
OW1 Mg1 OW2 91.2(11) 11_565 9_465 ?
OW1 Mg1 OW2 178.5(18) 9_565 9_465 ?
OW2 Mg1 OW2 89.1(17) 7_675 9_465 ?
Mg1 Mg1 OW2 125.9(12) 8_465 11 ?
OW1 Mg1 OW2 143(2) 2_564 11 ?
OW1 Mg1 OW2 64.3(15) 4_564 11 ?
OW1 Mg1 OW2 65.9(15) 6_564 11 ?
OW1 Mg1 OW2 91.2(11) 7_565 11 ?
OW1 Mg1 OW2 178.5(18) 11_565 11 ?
OW1 Mg1 OW2 92.4(11) 9_565 11 ?
OW2 Mg1 OW2 89.1(17) 7_675 11 ?
OW2 Mg1 OW2 89.1(17) 9_465 11 ?
Mg1 Mg1 OW2 129.9(11) 8_465 5_575 ?
OW1 Mg1 OW2 38.3(13) 2_564 5_575 ?
OW1 Mg1 OW2 112.2(17) 4_564 5_575 ?
OW1 Mg1 OW2 110.7(17) 6_564 5_575 ?
OW1 Mg1 OW2 134.7(12) 7_565 5_575 ?
OW1 Mg1 OW2 77.1(15) 11_565 5_575 ?
OW1 Mg1 OW2 133.1(12) 9_565 5_575 ?
OW2 Mg1 OW2 46.6(6) 7_675 5_575 ?
OW2 Mg1 OW2 46.6(6) 9_465 5_575 ?
OW2 Mg1 OW2 104.2(16) 11 5_575 ?
Mg1 Mg1 OW2 129.9(11) 8_465 3_665 ?
OW1 Mg1 OW2 112.2(17) 2_564 3_665 ?
OW1 Mg1 OW2 110.7(17) 4_564 3_665 ?
OW1 Mg1 OW2 38.3(13) 6_564 3_665 ?
OW1 Mg1 OW2 133.1(12) 7_565 3_665 ?
OW1 Mg1 OW2 134.7(12) 11_565 3_665 ?
OW1 Mg1 OW2 77.1(15) 9_565 3_665 ?
OW2 Mg1 OW2 46.6(6) 7_675 3_665 ?
OW2 Mg1 OW2 104.2(16) 9_465 3_665 ?
OW2 Mg1 OW2 46.6(6) 11 3_665 ?
OW2 Mg1 OW2 83.2(16) 5_575 3_665 ?
OW1 OW1 OW2 175.8(17) 10_556 4_665 ?
OW1 OW1 Mg1 88.4(16) 10_556 2_655 ?
OW2 OW1 Mg1 96(2) 4_665 2_655 ?
OW1 OW1 Mg1 52.8(12) 10_556 7_565 ?
OW2 OW1 Mg1 131(2) 4_665 7_565 ?
Mg1 OW1 Mg1 35.6(19) 2_655 7_565 ?
OW1 OW2 OW2 83(3) 4_664 9_565 ?
OW1 OW2 OW2 80(3) 4_664 11_655 ?
OW2 OW2 OW2 118.7(10) 9_565 11_655 ?
OW1 OW2 Mg1 122(2) 4_664 7_675 ?
OW2 OW2 Mg1 70.4(14) 9_565 7_675 ?
OW2 OW2 Mg1 70.4(14) 11_655 7_675 ?
OW1 OW2 Mg1 46.1(18) 4_664 1_655 ?
OW2 OW2 Mg1 63.0(15) 9_565 1_655 ?
OW2 OW2 Mg1 63.0(15) 11_655 1_655 ?
Mg1 OW2 Mg1 75.8(16) 7_675 1_655 ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
O2 Te1 O1 Zn1 -179.5(5) 10_556 . . 2_655 ?
O2 Te1 O1 Zn1 -84.2(6) . . . 2_655 ?
O2 Te1 O1 Zn1 84.2(6) 10_556 . . 7_665 ?
O2 Te1 O1 Zn1 179.5(5) . . . 7_665 ?
O1 Te1 O2 Zn1 158.3(6) . . . 8_566 ?
O2 Te1 O2 Zn1 -103.2(7) 10_556 . . 8_566 ?
 
_diffrn_measured_fraction_theta_max    0.862
_diffrn_reflns_theta_full              22.63
_diffrn_measured_fraction_theta_full   0.862
_refine_diff_density_max    1.584
_refine_diff_density_min   -0.920
_refine_diff_density_rms    0.327