data_rb-orl_arsenopyrite
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'As Fe S'
_chemical_formula_weight          162.83
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'As'  'As'   0.0499   2.0058
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 '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+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    5.7612(8)
_cell_length_b                    5.6841(7)
_cell_length_c                    5.7674(8)
_cell_angle_alpha                 90.00
_cell_angle_beta                  111.721(8)
_cell_angle_gamma                 90.00
_cell_volume                      175.46(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     298(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     6.164
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              300
_exptl_absorpt_coefficient_mu     27.909
_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             3109
_diffrn_reflns_av_R_equivalents   0.0238
_diffrn_reflns_av_sigmaI/netI     0.0630
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          1.81
_diffrn_reflns_theta_max          34.98
_reflns_number_total              774
_reflns_number_gt                 758
_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^)+(0.0230P)^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          774
_refine_ls_number_parameters      29
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0299
_refine_ls_R_factor_gt            0.0298
_refine_ls_wR_factor_ref          0.0717
_refine_ls_wR_factor_gt           0.0717
_refine_ls_goodness_of_fit_ref    1.108
_refine_ls_restrained_S_all       1.108
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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
Fe Fe 0.28353(8) -0.00643(7) 0.29429(9) 0.01553(11) Uani 1 1 d . . .
As As 0.14746(6) 0.13055(5) 0.86937(6) 0.01590(11) Uani 1 1 d . . .
S S 0.65506(15) 0.13106(12) 0.32107(17) 0.01879(16) Uani 1 1 d . . .
 
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
Fe 0.0155(2) 0.01519(18) 0.0159(2) 0.00027(15) 0.00594(13) 0.00043(14)
As 0.01578(19) 0.01576(15) 0.0162(2) -0.00015(10) 0.00596(11) 0.00015(10)
S 0.0177(4) 0.0188(3) 0.0201(4) 0.0001(3) 0.0072(2) -0.0004(2)
 
_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
Fe S 2.2287(10) 3_656 ?
Fe S 2.2297(10) . ?
Fe S 2.2333(9) 2_645 ?
Fe As 2.3702(6) 4_565 ?
Fe As 2.4093(6) 1_554 ?
Fe As 2.4123(6) 3_556 ?
Fe Fe 2.7343(8) 3_656 ?
As Fe 2.3702(6) 4_566 ?
As S 2.3742(9) 3_656 ?
As Fe 2.4093(6) 1_556 ?
As Fe 2.4123(6) 3_556 ?
S Fe 2.2287(10) 3_656 ?
S Fe 2.2333(9) 2_655 ?
S As 2.3742(9) 3_656 ?
 
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
S Fe S 104.35(3) 3_656 . ?
S Fe S 91.09(2) 3_656 2_645 ?
S Fe S 95.17(3) . 2_645 ?
S Fe As 92.64(3) 3_656 4_565 ?
S Fe As 92.60(3) . 4_565 ?
S Fe As 170.28(3) 2_645 4_565 ?
S Fe As 170.83(3) 3_656 1_554 ?
S Fe As 84.25(3) . 1_554 ?
S Fe As 91.31(3) 2_645 1_554 ?
As Fe As 83.650(15) 4_565 1_554 ?
S Fe As 93.31(3) 3_656 3_556 ?
S Fe As 162.24(4) . 3_556 ?
S Fe As 82.37(3) 2_645 3_556 ?
As Fe As 88.452(18) 4_565 3_556 ?
As Fe As 78.24(2) 1_554 3_556 ?
S Fe Fe 52.19(3) 3_656 3_656 ?
S Fe Fe 52.16(3) . 3_656 ?
S Fe Fe 95.11(3) 2_645 3_656 ?
As Fe Fe 94.27(2) 4_565 3_656 ?
As Fe Fe 136.30(3) 1_554 3_656 ?
As Fe Fe 145.45(4) 3_556 3_656 ?
Fe As S 103.45(3) 4_566 3_656 ?
Fe As Fe 118.165(19) 4_566 1_556 ?
S As Fe 103.70(2) 3_656 1_556 ?
Fe As Fe 123.660(18) 4_566 3_556 ?
S As Fe 103.64(2) 3_656 3_556 ?
Fe As Fe 101.76(2) 1_556 3_556 ?
Fe S Fe 75.65(3) 3_656 . ?
Fe S Fe 127.27(4) 3_656 2_655 ?
Fe S Fe 123.82(4) . 2_655 ?
Fe S As 109.55(3) 3_656 3_656 ?
Fe S As 111.13(3) . 3_656 ?
Fe S As 106.51(4) 2_655 3_656 ?
 
_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full              34.98
_diffrn_measured_fraction_theta_full   1.000
_refine_diff_density_max    1.773
_refine_diff_density_min   -2.862
_refine_diff_density_rms    0.342