 
data_shelx
 
_audit_creation_method            'SHELXL-2018/1'
_shelx_SHELXL_version_number      '2018/1'
_chemical_name_mineral            'tennantite-(Cd)'
_chemical_compound_source         'Bolivia'
_chemical_formula_analytical
;      
Ag0.01(1) As3.97(6) Cd1.57(15) Cu9.98(9) Fe0.01(1) S13.05(19) 
Zn0.46(15)
; 
_chemical_formula_sum
 'As4.00 Cu10.83 S13 Cd1.17' 
_chemical_formula_weight         1536.61

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Cd'  'Cd'  -0.8075   1.2024
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'As'  'As'   0.0499   2.0058
 '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'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       cubic
_space_group_IT_number            217
_space_group_name_H-M_alt         'I -4 3 m'
_space_group_name_Hall            'I -4 2 3'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_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                    10.3088(2)
_cell_length_b                    10.3088(2)
_cell_length_c                    10.3088(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1095.53(6)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     3734
_cell_measurement_theta_min       2.759
_cell_measurement_theta_max       31.451
 
_exptl_crystal_description        'anhedral'
_exptl_crystal_colour             'black'
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     4.658          
_exptl_crystal_F_000              1420.8
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.050
_exptl_crystal_size_mid           0.045
_exptl_crystal_size_min           0.040
_exptl_absorpt_coefficient_mu     18.619
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.410
_exptl_absorpt_correction_T_max   0.475
_exptl_absorpt_process_details    
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_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   'three-circle diffractometer'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             7444
_diffrn_reflns_av_unetI/netI      0.0164
_diffrn_reflns_av_R_equivalents   0.0336
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          2.794
_diffrn_reflns_theta_max          31.976
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.987
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.987
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.985
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              379
_reflns_number_gt                 359
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.750
_reflns_Friedel_fraction_max      0.982
_reflns_Friedel_fraction_full     1.000
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0108P)²+0.6772P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.00(2)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          379
_refine_ls_number_parameters      22
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0168
_refine_ls_R_factor_gt            0.0152
_refine_ls_wR_factor_ref          0.0315
_refine_ls_wR_factor_gt           0.0313
_refine_ls_goodness_of_fit_ref    1.148
_refine_ls_restrained_S_all       1.148
_refine_ls_shift/su_max           0.001
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
M2A Cu 0.78518(10) 0.000000 0.000000 0.0380(7) Uani 0.841(6) 4 d S T P . .
M2B Cu 0.7844(6) -0.0578(12) 0.0578(12) 0.0380(7) Uani 0.080(3) 2 d S T P . .
M1CU Cu 0.750000 0.500000 0.000000 0.0204(2) Uani 0.805(5) 4 d S T P . .
M1CD Cd 0.750000 0.500000 0.000000 0.0204(2) Uani 0.195(5) 4 d S T P . .
XAS As 0.74175(5) 0.74175(5) 0.74175(5) 0.01629(17) Uani 1 6 d S T P . .
S1 S 0.88181(8) 0.88181(8) 0.64664(10) 0.0183(2) Uani 1 2 d S T P . .
S2 S 0.000000 0.000000 0.000000 0.0186(5) Uani 1 24 d S T P . .
 
 
_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
M2A M2B 0.842(18) 2 ?
M2A M2B 0.843(18) . ?
M2A S2 2.2145(11) 1_655 ?
M2A S1 2.2381(11) 14_544 ?
M2A S1 2.2381(11) 13_566 ?
M2A M2B 2.814(7) 5_665 ?
M2A M2B 2.814(7) 11_656 ?
M2A M2B 2.814(7) 9_654 ?
M2A M2B 2.814(7) 8_645 ?
M2B M2B 1.68(4) 2 ?
M2B M2B 2.30(2) 11_656 ?
M2B M2B 2.30(2) 8_645 ?
M2B S2 2.377(8) 1_655 ?
M2B S1 2.387(8) 14_544 ?
M2B S1 2.387(8) 13_566 ?
M2B XAS 2.695(18) 27_654 ?
M1CU S1 2.3698(6) 28_645 ?
M1CU S1 2.3698(6) 9_554 ?
M1CU S1 2.3698(6) 11_566 ?
M1CU S1 2.3698(6) 27_664 ?
XAS S1 2.2651(10) 14 ?
XAS S1 2.2651(10) 9 ?
XAS S1 2.2651(10) . ?
 
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
M2B M2A M2B 178.9(9) 2 . ?
M2B M2A S2 90.6(5) 2 1_655 ?
M2B M2A S2 90.6(5) . 1_655 ?
M2B M2A S1 89.6(3) 2 14_544 ?
M2B M2A S1 89.6(3) . 14_544 ?
S2 M2A S1 129.65(4) 1_655 14_544 ?
M2B M2A S1 89.6(3) 2 13_566 ?
M2B M2A S1 89.6(3) . 13_566 ?
S2 M2A S1 129.65(4) 1_655 13_566 ?
S1 M2A S1 100.69(7) 14_544 13_566 ?
M2B M2A M2B 45.4(5) 2 5_665 ?
M2B M2A M2B 135.6(5) . 5_665 ?
S2 M2A M2B 54.9(3) 1_655 5_665 ?
S1 M2A M2B 133.0(3) 14_544 5_665 ?
S1 M2A M2B 93.00(8) 13_566 5_665 ?
M2B M2A M2B 135.6(5) 2 11_656 ?
M2B M2A M2B 45.4(5) . 11_656 ?
S2 M2A M2B 54.9(3) 1_655 11_656 ?
S1 M2A M2B 133.0(3) 14_544 11_656 ?
S1 M2A M2B 93.00(8) 13_566 11_656 ?
M2B M2A M2B 90.2(7) 5_665 11_656 ?
M2B M2A M2B 45.4(5) 2 9_654 ?
M2B M2A M2B 135.6(5) . 9_654 ?
S2 M2A M2B 54.9(3) 1_655 9_654 ?
S1 M2A M2B 93.00(8) 14_544 9_654 ?
S1 M2A M2B 133.0(3) 13_566 9_654 ?
M2B M2A M2B 48.3(3) 5_665 9_654 ?
M2B M2A M2B 109.7(5) 11_656 9_654 ?
M2B M2A M2B 135.6(5) 2 8_645 ?
M2B M2A M2B 45.4(5) . 8_645 ?
S2 M2A M2B 54.9(3) 1_655 8_645 ?
S1 M2A M2B 93.00(8) 14_544 8_645 ?
S1 M2A M2B 133.0(3) 13_566 8_645 ?
M2B M2A M2B 109.7(5) 5_665 8_645 ?
M2B M2A M2B 48.3(3) 11_656 8_645 ?
M2B M2A M2B 90.2(7) 9_654 8_645 ?
M2A M2B M2B 0.6(5) . 2 ?
M2A M2B M2B 119.5(4) . 11_656 ?
M2B M2B M2B 119.999(1) 2 11_656 ?
M2A M2B M2B 119.5(4) . 8_645 ?
M2B M2B M2B 119.999(2) 2 8_645 ?
M2B M2B M2B 60.001(1) 11_656 8_645 ?
M2A M2B S2 68.7(6) . 1_655 ?
M2B M2B S2 69.2(4) 2 1_655 ?
M2B M2B S2 61.1(3) 11_656 1_655 ?
M2B M2B S2 61.1(3) 8_645 1_655 ?
M2A M2B S1 69.7(5) . 14_544 ?
M2B M2B S1 69.3(4) 2 14_544 ?
M2B M2B S1 163.4(3) 11_656 14_544 ?
M2B M2B S1 103.7(2) 8_645 14_544 ?
S2 M2B S1 115.5(5) 1_655 14_544 ?
M2A M2B S1 69.7(5) . 13_566 ?
M2B M2B S1 69.3(4) 2 13_566 ?
M2B M2B S1 103.7(2) 11_656 13_566 ?
M2B M2B S1 163.4(3) 8_645 13_566 ?
S2 M2B S1 115.5(5) 1_655 13_566 ?
S1 M2B S1 92.4(4) 14_544 13_566 ?
M2A M2B XAS 174.8(6) . 27_654 ?
M2B M2B XAS 174.26(15) 2 27_654 ?
M2B M2B XAS 64.74(12) 11_656 27_654 ?
M2B M2B XAS 64.74(12) 8_645 27_654 ?
S2 M2B XAS 116.5(5) 1_655 27_654 ?
S1 M2B XAS 107.0(4) 14_544 27_654 ?
S1 M2B XAS 107.0(4) 13_566 27_654 ?
M2A M2B M2A 104.4(5) . 11_656 ?
M2B M2B M2A 104.9(4) 2 11_656 ?
M2B M2B M2A 15.1(4) 11_656 11_656 ?
M2B M2B M2A 65.86(17) 8_645 11_656 ?
S2 M2B M2A 49.64(12) 1_655 11_656 ?
S1 M2B M2A 164.3(3) 14_544 11_656 ?
S1 M2B M2A 99.15(6) 13_566 11_656 ?
XAS M2B M2A 79.8(4) 27_654 11_656 ?
M2A M2B M2A 104.4(5) . 7_645 ?
M2B M2B M2A 104.9(4) 2 7_645 ?
M2B M2B M2A 65.86(17) 11_656 7_645 ?
M2B M2B M2A 15.1(4) 8_645 7_645 ?
S2 M2B M2A 49.64(12) 1_655 7_645 ?
S1 M2B M2A 99.15(6) 14_544 7_645 ?
S1 M2B M2A 164.3(3) 13_566 7_645 ?
XAS M2B M2A 79.8(4) 27_654 7_645 ?
M2A M2B M2A 67.6(2) 11_656 7_645 ?
S1 M1CU S1 109.19(3) 28_645 9_554 ?
S1 M1CU S1 109.19(3) 28_645 11_566 ?
S1 M1CU S1 110.03(5) 9_554 11_566 ?
S1 M1CU S1 110.03(5) 28_645 27_664 ?
S1 M1CU S1 109.19(3) 9_554 27_664 ?
S1 M1CU S1 109.19(3) 11_566 27_664 ?
S1 XAS S1 98.37(4) 14 9 ?
S1 XAS S1 98.37(4) 14 . ?
S1 XAS S1 98.37(4) 9 . ?
S1 XAS M2B 101.98(9) 14 36_556 ?
S1 XAS M2B 101.98(9) 9 36_556 ?
S1 XAS M2B 148.61(15) . 36_556 ?
S1 XAS M2B 101.98(9) 14 30_565 ?
S1 XAS M2B 148.61(15) 9 30_565 ?
S1 XAS M2B 101.98(9) . 30_565 ?
M2B XAS M2B 50.5(2) 36_556 30_565 ?
S1 XAS M2B 148.61(15) 14 27_655 ?
S1 XAS M2B 101.98(9) 9 27_655 ?
S1 XAS M2B 101.98(9) . 27_655 ?
M2B XAS M2B 50.5(2) 36_556 27_655 ?
M2B XAS M2B 50.5(2) 30_565 27_655 ?
M2A S1 XAS 114.70(6) 9_665 . ?
M2A S1 M1CU 116.06(4) 9_665 27_665 ?
XAS S1 M1CU 103.79(3) . 27_665 ?
M2A S1 M1CU 116.06(4) 9_665 29_565 ?
XAS S1 M1CU 103.79(3) . 29_565 ?
M1CU S1 M1CU 100.53(4) 27_665 29_565 ?
M2A S1 M2B 20.7(4) 9_665 9_665 ?
XAS S1 M2B 113.16(14) . 9_665 ?
M1CU S1 M2B 98.0(4) 27_665 9_665 ?
M1CU S1 M2B 132.9(3) 29_565 9_665 ?
M2A S1 M2B 20.7(4) 9_665 10_665 ?
XAS S1 M2B 113.16(14) . 10_665 ?
M1CU S1 M2B 132.9(3) 27_665 10_665 ?
M1CU S1 M2B 98.0(4) 29_565 10_665 ?
M2B S1 M2B 41.3(8) 9_665 10_665 ?
M2A S2 M2A 90.0 11_556 1_455 ?
M2A S2 M2A 90.0 11_556 3_655 ?
M2A S2 M2A 180.0 1_455 3_655 ?
M2A S2 M2A 90.0 11_556 5_565 ?
M2A S2 M2A 90.0 1_455 5_565 ?
M2A S2 M2A 90.0 3_655 5_565 ?
M2A S2 M2A 90.0 11_556 7_545 ?
M2A S2 M2A 90.0 1_455 7_545 ?
M2A S2 M2A 90.0 3_655 7_545 ?
M2A S2 M2A 180.0 5_565 7_545 ?
M2A S2 M2A 180.0 11_556 9_554 ?
M2A S2 M2A 90.0 1_455 9_554 ?
M2A S2 M2A 90.0 3_655 9_554 ?
M2A S2 M2A 90.0 5_565 9_554 ?
M2A S2 M2A 90.0 7_545 9_554 ?
M2A S2 M2B 20.8(4) 11_556 12_556 ?
M2A S2 M2B 104.5(3) 1_455 12_556 ?
M2A S2 M2B 75.5(3) 3_655 12_556 ?
M2A S2 M2B 75.5(3) 5_565 12_556 ?
M2A S2 M2B 104.5(3) 7_545 12_556 ?
M2A S2 M2B 159.2(4) 9_554 12_556 ?
M2A S2 M2B 75.5(3) 11_556 6_565 ?
M2A S2 M2B 104.5(3) 1_455 6_565 ?
M2A S2 M2B 75.5(3) 3_655 6_565 ?
M2A S2 M2B 20.8(4) 5_565 6_565 ?
M2A S2 M2B 159.2(4) 7_545 6_565 ?
M2A S2 M2B 104.5(3) 9_554 6_565 ?
M2B S2 M2B 57.9(7) 12_556 6_565 ?
M2A S2 M2B 75.5(3) 11_556 3_655 ?
M2A S2 M2B 159.2(4) 1_455 3_655 ?
M2A S2 M2B 20.8(4) 3_655 3_655 ?
M2A S2 M2B 75.5(3) 5_565 3_655 ?
M2A S2 M2B 104.5(3) 7_545 3_655 ?
M2A S2 M2B 104.5(3) 9_554 3_655 ?
M2B S2 M2B 57.9(7) 12_556 3_655 ?
M2B S2 M2B 57.9(7) 6_565 3_655 ?
M2A S2 M2B 159.2(4) 11_556 10_554 ?
M2A S2 M2B 104.5(3) 1_455 10_554 ?
M2A S2 M2B 75.5(3) 3_655 10_554 ?
M2A S2 M2B 104.5(3) 5_565 10_554 ?
M2A S2 M2B 75.5(3) 7_545 10_554 ?
M2A S2 M2B 20.8(4) 9_554 10_554 ?
M2B S2 M2B 151.0(6) 12_556 10_554 ?
M2B S2 M2B 113.9(3) 6_565 10_554 ?
M2B S2 M2B 93.60(14) 3_655 10_554 ?
M2A S2 M2B 159.2(4) 11_556 9_554 ?
M2A S2 M2B 75.5(3) 1_455 9_554 ?
M2A S2 M2B 104.5(3) 3_655 9_554 ?
M2A S2 M2B 75.5(3) 5_565 9_554 ?
M2A S2 M2B 104.5(3) 7_545 9_554 ?
M2A S2 M2B 20.8(4) 9_554 9_554 ?
M2B S2 M2B 151.0(6) 12_556 9_554 ?
M2B S2 M2B 93.60(14) 6_565 9_554 ?
M2B S2 M2B 113.9(3) 3_655 9_554 ?
M2B S2 M2B 41.5(8) 10_554 9_554 ?
M2A S2 M2B 75.5(3) 11_556 1_455 ?
M2A S2 M2B 20.8(4) 1_455 1_455 ?
M2A S2 M2B 159.2(4) 3_655 1_455 ?
M2A S2 M2B 104.5(3) 5_565 1_455 ?
M2A S2 M2B 75.5(3) 7_545 1_455 ?
M2A S2 M2B 104.5(3) 9_554 1_455 ?
M2B S2 M2B 93.60(14) 12_556 1_455 ?
M2B S2 M2B 113.9(3) 6_565 1_455 ?
M2B S2 M2B 151.0(6) 3_655 1_455 ?
M2B S2 M2B 113.9(3) 10_554 1_455 ?
M2B S2 M2B 93.60(14) 9_554 1_455 ?
 
_refine_diff_density_max    0.359
_refine_diff_density_min   -0.450
_refine_diff_density_rms    0.092



