data_galka
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'As7.52 Cs1.98 Cu2.16 Hg9.84 S24 Sb0.48 Tl0 Zn0'
_chemical_formula_weight          3765.52
 
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'
 'Cs'  'Cs'  -0.3680   2.1192
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Hg'  'Hg'  -2.3894   9.2266
 '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'
 'Cu'  'Cu'   0.3201   1.2651
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sb'  'Sb'  -0.5866   1.5461
 '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'
 'Tl'  'Tl'  -2.8358   9.6688
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            'cubic'
_symmetry_space_group_name_H-M    I-43m
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x, -y, -z'
 '-x, -y, z'
 '-x, y, -z'
 'y, -x, -z'
 '-y, -x, z'
 '-y, x, -z'
 'y, x, z'
 'y, z, x'
 '-y, -z, x'
 'y, -z, -x'
 '-y, z, -x'
 'z, -y, -x'
 'z, y, x'
 '-z, y, -x'
 '-z, -y, x'
 'z, x, y'
 '-z, x, -y'
 '-z, -x, y'
 'z, -x, -y'
 'x, z, y'
 'x, -z, -y'
 '-x, z, -y'
 '-x, -z, y'
 'x+1/2, y+1/2, z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 '-y+1/2, -x+1/2, z+1/2'
 '-y+1/2, x+1/2, -z+1/2'
 'y+1/2, x+1/2, z+1/2'
 'y+1/2, z+1/2, x+1/2'
 '-y+1/2, -z+1/2, x+1/2'
 'y+1/2, -z+1/2, -x+1/2'
 '-y+1/2, z+1/2, -x+1/2'
 'z+1/2, -y+1/2, -x+1/2'
 'z+1/2, y+1/2, x+1/2'
 '-z+1/2, y+1/2, -x+1/2'
 '-z+1/2, -y+1/2, x+1/2'
 'z+1/2, x+1/2, y+1/2'
 '-z+1/2, x+1/2, -y+1/2'
 '-z+1/2, -x+1/2, y+1/2'
 'z+1/2, -x+1/2, -y+1/2'
 'x+1/2, z+1/2, y+1/2'
 'x+1/2, -z+1/2, -y+1/2'
 '-x+1/2, z+1/2, -y+1/2'
 '-x+1/2, -z+1/2, y+1/2'
 
_cell_length_a                    10.405(3)
_cell_length_b                    10.405(3)
_cell_length_c                    10.405(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      1126.5(6)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        'anhedral'
_exptl_crystal_colour             'red'
_exptl_crystal_size_max           0.05
_exptl_crystal_size_mid           0.04
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     5.551
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1615.4
_exptl_absorpt_coefficient_mu     42.842
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.319
_exptl_absorpt_correction_T_max   0.373
_exptl_absorpt_process_details    'SADABS(Sheldrick 1996)'
 
_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             2162
_diffrn_reflns_av_R_equivalents   0.0389
_diffrn_reflns_av_sigmaI/netI     0.0265
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          2.77
_diffrn_reflns_theta_max          26.27
_reflns_number_total              237
_reflns_number_gt                 208
_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^)+(0.0107P)^2^+29.0257P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    'none'
_refine_ls_hydrogen_treatment     'none'
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.92(4)
_refine_ls_number_reflns          237
_refine_ls_number_parameters      17
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0408
_refine_ls_R_factor_gt            0.0294
_refine_ls_wR_factor_ref          0.0577
_refine_ls_wR_factor_gt           0.0515
_refine_ls_goodness_of_fit_ref    1.150
_refine_ls_restrained_S_all       1.150
_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
Hg Hg 0.2500 0.5000 0.0000 0.0389(4) Uani 0.82(3) 4 d SP . .
Cu Cu 0.2500 0.5000 0.0000 0.0389(4) Uani 0.18(3) 4 d SP . .
Cs Cs 0.0000 0.0000 0.0000 0.0710(18) Uani 0.99(2) 24 d SP . .
As As 0.2458(3) 0.2458(3) 0.2458(3) 0.0203(8) Uani 0.94(4) 6 d SP . .
Sb Sb 0.2458(3) 0.2458(3) 0.2458(3) 0.0203(8) Uani 0.06(4) 6 d SP . .
S S 0.3882(3) 0.3882(3) 0.1626(4) 0.0244(16) Uani 1 2 d S . .
 
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
Hg 0.0643(8) 0.0262(4) 0.0262(4) 0.000 0.000 0.000
Cu 0.0643(8) 0.0262(4) 0.0262(4) 0.000 0.000 0.000
Cs 0.0710(18) 0.0710(18) 0.0710(18) 0.000 0.000 0.000
As 0.0203(8) 0.0203(8) 0.0203(8) -0.0025(5) -0.0025(5) -0.0025(5)
Sb 0.0203(8) 0.0203(8) 0.0203(8) -0.0025(5) -0.0025(5) -0.0025(5)
S 0.0262(18) 0.0262(18) 0.021(2) 0.0009(11) 0.0009(11) -0.0091(18)
 
_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
Hg S 2.507(3) 34_554 ?
Hg S 2.507(3) 2_565 ?
Hg S 2.507(3) 36 ?
Hg S 2.507(3) . ?
Cs S 3.877(4) 25_444 ?
Cs S 3.877(4) 38_444 ?
Cs S 3.877(4) 33_444 ?
Cs S 3.877(4) 40_554 ?
Cs S 3.877(4) 39_545 ?
Cs S 3.877(4) 35_455 ?
Cs S 3.877(4) 26_455 ?
Cs S 3.877(4) 34_554 ?
Cs S 3.877(4) 28_545 ?
Cs S 3.877(4) 27_554 ?
Cs S 3.877(4) 37_455 ?
Cs S 3.877(4) 36_545 ?
As S 2.267(4) 14 ?
As S 2.267(4) 9 ?
As S 2.267(4) . ?
S Cu 2.507(3) 7_655 ?
S Hg 2.507(3) 7_655 ?
S Cs 3.877(4) 25 ?
 
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 Hg S 109.21(9) 34_554 2_565 ?
S Hg S 110.00(18) 34_554 36 ?
S Hg S 109.21(9) 2_565 36 ?
S Hg S 109.21(9) 34_554 . ?
S Hg S 110.00(18) 2_565 . ?
S Hg S 109.21(9) 36 . ?
S Cs S 50.69(10) 25_444 38_444 ?
S Cs S 50.69(10) 25_444 33_444 ?
S Cs S 50.69(10) 38_444 33_444 ?
S Cs S 95.17(2) 25_444 40_554 ?
S Cs S 145.07(8) 38_444 40_554 ?
S Cs S 116.96(4) 33_444 40_554 ?
S Cs S 116.96(4) 25_444 39_545 ?
S Cs S 145.07(8) 38_444 39_545 ?
S Cs S 95.17(2) 33_444 39_545 ?
S Cs S 50.23(12) 40_554 39_545 ?
S Cs S 116.96(4) 25_444 35_455 ?
S Cs S 95.17(2) 38_444 35_455 ?
S Cs S 145.07(8) 33_444 35_455 ?
S Cs S 95.17(2) 40_554 35_455 ?
S Cs S 116.96(4) 39_545 35_455 ?
S Cs S 145.07(8) 25_444 26_455 ?
S Cs S 95.17(2) 38_444 26_455 ?
S Cs S 116.96(4) 33_444 26_455 ?
S Cs S 116.96(4) 40_554 26_455 ?
S Cs S 95.17(2) 39_545 26_455 ?
S Cs S 50.69(10) 35_455 26_455 ?
S Cs S 95.17(2) 25_444 34_554 ?
S Cs S 116.96(4) 38_444 34_554 ?
S Cs S 145.07(8) 33_444 34_554 ?
S Cs S 50.69(10) 40_554 34_554 ?
S Cs S 95.17(2) 39_545 34_554 ?
S Cs S 50.23(12) 35_455 34_554 ?
S Cs S 95.17(2) 26_455 34_554 ?
S Cs S 145.07(8) 25_444 28_545 ?
S Cs S 116.96(4) 38_444 28_545 ?
S Cs S 95.17(2) 33_444 28_545 ?
S Cs S 95.17(2) 40_554 28_545 ?
S Cs S 50.69(10) 39_545 28_545 ?
S Cs S 95.17(2) 35_455 28_545 ?
S Cs S 50.23(12) 26_455 28_545 ?
S Cs S 116.96(4) 34_554 28_545 ?
S Cs S 50.23(12) 25_444 27_554 ?
S Cs S 95.17(2) 38_444 27_554 ?
S Cs S 95.17(2) 33_444 27_554 ?
S Cs S 50.69(10) 40_554 27_554 ?
S Cs S 95.17(2) 39_545 27_554 ?
S Cs S 95.17(2) 35_455 27_554 ?
S Cs S 145.07(8) 26_455 27_554 ?
S Cs S 50.69(10) 34_554 27_554 ?
S Cs S 145.07(8) 28_545 27_554 ?
S Cs S 95.17(2) 25_444 37_455 ?
S Cs S 50.23(12) 38_444 37_455 ?
S Cs S 95.17(2) 33_444 37_455 ?
S Cs S 145.07(8) 40_554 37_455 ?
S Cs S 145.07(8) 39_545 37_455 ?
S Cs S 50.69(10) 35_455 37_455 ?
S Cs S 50.69(10) 26_455 37_455 ?
S Cs S 95.17(2) 34_554 37_455 ?
S Cs S 95.17(2) 28_545 37_455 ?
S Cs S 116.96(4) 27_554 37_455 ?
S Cs S 95.17(2) 25_444 36_545 ?
S Cs S 95.17(2) 38_444 36_545 ?
S Cs S 50.23(12) 33_444 36_545 ?
S Cs S 95.17(2) 40_554 36_545 ?
S Cs S 50.69(10) 39_545 36_545 ?
S Cs S 145.07(8) 35_455 36_545 ?
S Cs S 95.17(2) 26_455 36_545 ?
S Cs S 145.07(8) 34_554 36_545 ?
S Cs S 50.69(10) 28_545 36_545 ?
S Cs S 116.96(4) 27_554 36_545 ?
S Cs S 116.96(4) 37_455 36_545 ?
S As S 94.1(2) 14 9 ?
S As S 94.1(2) 14 . ?
S As S 94.1(2) 9 . ?
As S Cu 100.72(12) . 7_655 ?
As S Hg 100.72(12) . . ?
Cu S Hg 94.40(14) 7_655 . ?
As S Hg 100.72(12) . 7_655 ?
Cu S Hg 0.0 7_655 7_655 ?
Hg S Hg 94.40(14) . 7_655 ?
As S Cs 92.68(18) . 25 ?
Cu S Cs 130.09(7) 7_655 25 ?
Hg S Cs 130.09(7) . 25 ?
Hg S Cs 130.09(7) 7_655 25 ?
 
_diffrn_measured_fraction_theta_max    0.993
_diffrn_reflns_theta_full              26.27
_diffrn_measured_fraction_theta_full   0.993
_refine_diff_density_max    1.824
_refine_diff_density_min   -2.487
_refine_diff_density_rms    0.207