#------------------------------------------------------------------------------
#$Date: 2020-06-05 21:23:03 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/81/1558193.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1558193
loop_
_publ_author_name
'Bindi, Luca'
'Jaszczak, John A.'
_publ_section_title
;
 Richardsite, Zn2CuGaS4, A New Gallium-Essential Member of the Stannite
 Group from the Gem Mines near Merelani, Tanzania
;
_journal_issue                   5
_journal_name_full               Minerals
_journal_page_first              467
_journal_paper_doi               10.3390/min10050467
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'Cu Ga S4 Zn2'
_chemical_formula_sum            'Cu Ga S4 Zn2'
_chemical_formula_weight         392.29
_chemical_name_common            richardsite
_space_group_IT_number           121
_space_group_name_Hall           'I -4 2'
_space_group_name_H-M_alt        'I -4 2 m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I -4 2 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.3626(2)
_cell_length_b                   5.3626(2)
_cell_length_c                   10.5873(5)
_cell_measurement_reflns_used    155
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      6.8
_cell_volume                     304.46(2)
_computing_cell_refinement       'APEX3 (Bruker Inc., 2016)'
_computing_data_collection       'APEX3 (Bruker Inc., 2016)'
_computing_data_reduction        'APEX3 (Bruker Inc., 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6019
_diffrn_reflns_theta_full        46.99
_diffrn_reflns_theta_max         46.99
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    16.835
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK; Bruker Inc., 2016)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_coef       0.072(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0092P)²+0.2750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                655
_reflns_number_total             738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            minerals-796729-supplementary.cif
_cod_data_source_block           richardsite
_cod_original_sg_symbol_H-M      I-42m
_cod_database_code               1558193
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'
'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'
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
Zn Zn 0.0000 0.5000 0.2500 0.01187(13) Uani 1 4 d S . .
Ga Ga 0.0000 0.0000 0.0000 0.00993(13) Uani 1 8 d S . .
Cu Cu 0.0000 0.0000 0.5000 0.02108(12) Uani 1 8 d S . .
S S 0.75389(6) 0.75389(6) 0.87356(4) 0.01009(11) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Zn S 110.798(19) 2_466 4_656 ?
S Zn S 108.812(10) 2_466 9_444 ?
S Zn S 108.812(10) 4_656 9_444 ?
S Zn S 108.812(10) 2_466 11_564 ?
S Zn S 108.812(10) 4_656 11_564 ?
S Zn S 110.798(19) 9_444 11_564 ?
S Ga S 109.857(12) 1_444 4_646 ?
S Ga S 109.857(12) 1_444 2_466 ?
S Ga S 108.70(2) 4_646 2_466 ?
S Ga S 108.70(2) 1_444 3_664 ?
S Ga S 109.857(12) 4_646 3_664 ?
S Ga S 109.857(12) 2_466 3_664 ?
S Cu S 110.38(2) 11_554 9_444 ?
S Cu S 109.017(11) 11_554 12_546 ?
S Cu S 109.017(11) 9_444 12_546 ?
S Cu S 109.017(11) 11_554 10_456 ?
S Cu S 109.017(11) 9_444 10_456 ?
S Cu S 110.38(2) 12_546 10_456 ?
Ga S Zn 109.961(13) 1_666 9 ?
Ga S Zn 109.961(13) 1_666 2_666 ?
Zn S Zn 110.777(19) 9 2_666 ?
Ga S Cu 109.542(19) 1_666 9 ?
Zn S Cu 108.278(13) 9 9 ?
Zn S Cu 108.278(13) 2_666 9 ?
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
Zn S 2.3037(3) 2_466 ?
Zn S 2.3037(3) 4_656 ?
Zn S 2.3037(3) 9_444 ?
Zn S 2.3037(3) 11_564 ?
Ga S 2.2969(5) 1_444 ?
Ga S 2.2969(5) 4_646 ?
Ga S 2.2969(5) 2_466 ?
Ga S 2.2969(5) 3_664 ?
Cu S 2.3451(5) 11_554 ?
Cu S 2.3451(5) 9_444 ?
Cu S 2.3451(5) 12_546 ?
Cu S 2.3451(5) 10_456 ?
S Ga 2.2969(5) 1_666 ?
S Zn 2.3037(3) 9 ?
S Zn 2.3037(3) 2_666 ?
S Cu 2.3451(5) 9 ?
