# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1896032'
loop_
_audit_author_name
_audit_author_address
'Daniel Siegmund'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2019-02-08 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            Pn
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            Fe15.46Ni20.54S32
_chemical_formula_weight         3095.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 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'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   10.1109(12)
_cell_length_b                   10.1109(12)
_cell_length_c                   10.1109(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1033.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    819
_cell_measurement_theta_min      3.8
_cell_measurement_theta_max      56.3

_exptl_crystal_description       plate
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.973
_exptl_crystal_F_000             1489
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.012
_exptl_absorpt_coefficient_mu    15.948
_shelx_estimated_absorpt_T_min   0.328
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1073
_exptl_absorpt_correction_T_max  0.1659
_exptl_absorpt_process_details   'X-Shape (STOE)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1829
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.490
_diffrn_reflns_theta_max         24.946
_diffrn_reflns_theta_full        24.946
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             69
_reflns_number_gt                69
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-RED 1.22'
_computing_data_reduction        'STOE X-RED 1.22'
_computing_structure_solution    'SHELXS (Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+4.7843P] 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_number_reflns         69
_refine_ls_number_parameters     11
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0136
_refine_ls_R_factor_gt           0.0136
_refine_ls_wR_factor_ref         0.0365
_refine_ls_wR_factor_gt          0.0365
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_restrained_S_all      1.255
_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_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
Fe1 Fe 0.000000 0.500000 0.500000 0.0075(7) Uani 0.20(12) 48 d S T P . 1
Ni1 Ni 0.000000 0.500000 0.500000 0.0075(7) Uani 0.79(12) 48 d S T P . 2
Fe2 Fe -0.12633(3) 0.12633(3) 0.37367(3) 0.0061(3) Uani 0.46(7) 6 d S T P . 1
Ni2 Ni -0.12633(3) 0.12633(3) 0.37367(3) 0.0061(3) Uani 0.54(7) 6 d S T P . 2
S1 S 0.000000 0.26055(13) 0.500000 0.0052(5) Uani 1 8 d S T P . .
S2 S -0.250000 0.250000 0.250000 0.0066(6) 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
Fe1 S1 2.4210(14) 153_565 ?
Fe1 S1 2.4210(14) 57_455 ?
Fe1 S1 2.4210(14) 97_566 ?
Fe1 S1 2.4210(14) 77_455 ?
Fe1 S1 2.4210(14) 173_556 ?
Fe1 S1 2.4211(14) . ?
Ni1 S1 2.4210(14) 153_565 ?
Ni1 S1 2.4210(14) 57_455 ?
Ni1 S1 2.4210(14) 97_566 ?
Ni1 S1 2.4210(14) 77_455 ?
Ni1 S1 2.4210(14) 173_556 ?
Ni1 S1 2.4211(14) . ?
Fe2 S2 2.1658(6) . ?
Fe2 S1 2.2594(8) . ?
Fe2 S1 2.2594(8) 129 ?
Fe2 S1 2.2594(8) 149 ?
Fe2 Fe2 2.5547(7) 98_556 ?
Fe2 Fe2 2.5547(7) 100 ?
Fe2 Fe2 2.5547(7) 99 ?
Ni2 S2 2.1658(6) . ?
Ni2 S1 2.2594(8) . ?
Ni2 S1 2.2594(8) 129 ?
Ni2 S1 2.2594(8) 149 ?

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
S1 Fe1 S1 180.0 153_565 57_455 ?
S1 Fe1 S1 90.0 153_565 97_566 ?
S1 Fe1 S1 90.0 57_455 97_566 ?
S1 Fe1 S1 90.0 153_565 77_455 ?
S1 Fe1 S1 90.0 57_455 77_455 ?
S1 Fe1 S1 90.0 97_566 77_455 ?
S1 Fe1 S1 90.0 153_565 173_556 ?
S1 Fe1 S1 90.0 57_455 173_556 ?
S1 Fe1 S1 90.0 97_566 173_556 ?
S1 Fe1 S1 180.0 77_455 173_556 ?
S1 Fe1 S1 90.0 153_565 . ?
S1 Fe1 S1 90.0 57_455 . ?
S1 Fe1 S1 180.0 97_566 . ?
S1 Fe1 S1 90.0 77_455 . ?
S1 Fe1 S1 90.0 173_556 . ?
S1 Ni1 S1 180.0 153_565 57_455 ?
S1 Ni1 S1 90.0 153_565 97_566 ?
S1 Ni1 S1 90.0 57_455 97_566 ?
S1 Ni1 S1 90.0 153_565 77_455 ?
S1 Ni1 S1 90.0 57_455 77_455 ?
S1 Ni1 S1 90.0 97_566 77_455 ?
S1 Ni1 S1 90.0 153_565 173_556 ?
S1 Ni1 S1 90.0 57_455 173_556 ?
S1 Ni1 S1 90.0 97_566 173_556 ?
S1 Ni1 S1 180.0 77_455 173_556 ?
S1 Ni1 S1 90.0 153_565 . ?
S1 Ni1 S1 90.0 57_455 . ?
S1 Ni1 S1 180.0 97_566 . ?
S1 Ni1 S1 90.0 77_455 . ?
S1 Ni1 S1 90.0 173_556 . ?
S2 Fe2 S1 107.82(3) . . ?
S2 Fe2 S1 107.82(3) . 129 ?
S1 Fe2 S1 111.07(3) . 129 ?
S2 Fe2 S1 107.82(3) . 149 ?
S1 Fe2 S1 111.07(3) . 149 ?
S1 Fe2 S1 111.07(3) 129 149 ?
S2 Fe2 Fe2 125.3 . 98_556 ?
S1 Fe2 Fe2 55.573(16) . 98_556 ?
S1 Fe2 Fe2 55.574(16) 129 98_556 ?
S1 Fe2 Fe2 126.92(3) 149 98_556 ?
S2 Fe2 Fe2 125.3 . 100 ?
S1 Fe2 Fe2 55.573(16) . 100 ?
S1 Fe2 Fe2 126.92(3) 129 100 ?
S1 Fe2 Fe2 55.574(16) 149 100 ?
Fe2 Fe2 Fe2 90.0 98_556 100 ?
S2 Fe2 Fe2 125.3 . 99 ?
S1 Fe2 Fe2 126.92(3) . 99 ?
S1 Fe2 Fe2 55.574(16) 129 99 ?
S1 Fe2 Fe2 55.574(16) 149 99 ?
Fe2 Fe2 Fe2 90.0 98_556 99 ?
Fe2 Fe2 Fe2 90.0 100 99 ?
S2 Ni2 S1 107.82(3) . . ?
S2 Ni2 S1 107.82(3) . 129 ?
S1 Ni2 S1 111.07(3) . 129 ?
S2 Ni2 S1 107.82(3) . 149 ?
S1 Ni2 S1 111.07(3) . 149 ?
S1 Ni2 S1 111.07(3) 129 149 ?
Fe2 S1 Fe2 68.85(3) . 100 ?
Fe2 S1 Fe2 68.85(3) . 98_556 ?
Fe2 S1 Fe2 106.17(6) 100 98_556 ?
Fe2 S1 Fe2 106.17(6) . 3_556 ?
Fe2 S1 Fe2 68.85(3) 100 3_556 ?
Fe2 S1 Fe2 68.85(3) 98_556 3_556 ?
Ni2 S1 Ni1 126.92(3) . . ?
Fe2 S1 Fe1 126.92(3) . . ?
Fe2 S1 Fe1 126.91(3) 100 . ?
Fe2 S1 Fe1 126.91(3) 98_556 . ?
Fe2 S1 Fe1 126.91(3) 3_556 . ?
Fe2 S2 Fe2 109.5 51_455 28 ?
Fe2 S2 Fe2 109.5 51_455 74_455 ?
Fe2 S2 Fe2 109.5 28 74_455 ?
Fe2 S2 Fe2 109.5 51_455 . ?
Fe2 S2 Fe2 109.5 28 . ?
Fe2 S2 Fe2 109.5 74_455 . ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.088

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1896033'
loop_
_audit_author_name
_audit_author_address
'Daniel Siegmund'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            Se1
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Fe18.63 Ni17.37 S28.10 Se3.90'
_chemical_formula_weight         3269.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 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'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   10.1234(3)
_cell_length_b                   10.1234(3)
_cell_length_c                   10.1234(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1037.48(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    319
_cell_measurement_theta_min      4.0210
_cell_measurement_theta_max      30.0050

_exptl_crystal_description       plate
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.232
_exptl_crystal_F_000             1553
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    18.784
_shelx_estimated_absorpt_T_min   0.255
_shelx_estimated_absorpt_T_max   0.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89006
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            398
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_av_R_equivalents  0.0097
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.486
_diffrn_reflns_theta_max         30.091
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.782
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.782
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.782
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             86
_reflns_number_gt                85
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0158P)²] 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_number_reflns         86
_refine_ls_number_parameters     12
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0105
_refine_ls_R_factor_gt           0.0104
_refine_ls_wR_factor_ref         0.0229
_refine_ls_wR_factor_gt          0.0229
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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_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
Fe1 Fe 0.000000 0.000000 0.500000 0.0081(3) Uani 0.35(8) 48 d S T P . 1
Ni1 Ni 0.000000 0.000000 0.500000 0.0081(3) Uani 0.65(8) 48 d S T P . 2
S1 S 0.000000 -0.23792(5) 0.500000 0.0053(2) Uani 0.838(4) 8 d S T P . 1
Se1 Se 0.000000 -0.23792(5) 0.500000 0.0053(2) Uani 0.162(4) 8 d S T P . 2
Fe2 Fe 0.12650(2) -0.37350(2) 0.62650(2) 0.00527(15) Uani 0.54(5) 6 d S T P . 1
Ni2 Ni 0.12650(2) -0.37350(2) 0.62650(2) 0.00527(15) Uani 0.46(5) 6 d S T P . 2
S2 S 0.250000 -0.250000 0.750000 0.0058(4) 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
Fe1 S1 2.4086(5) . ?
Fe1 S1 2.4086(5) 129 ?
Fe1 S1 2.4086(5) 97_556 ?
Fe1 S1 2.4086(5) 53_455 ?
Fe1 S1 2.4086(5) 149 ?
Fe1 S1 2.4086(5) 33_545 ?
Ni1 Se1 2.4086(5) . ?
S1 Fe2 2.2724(3) 3_556 ?
S1 Fe2 2.2724(3) 100 ?
S1 Fe2 2.2724(3) 98_556 ?
S1 Fe2 2.2724(3) . ?
Se1 Ni2 2.2724(3) . ?
Fe2 S2 2.1654(3) . ?
Fe2 Fe2 2.5613(3) 100 ?
Fe2 Fe2 2.5613(3) 98_556 ?
Fe2 Fe2 2.5613(3) 99_545 ?
Ni2 S2 2.1654(3) . ?

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
S1 Fe1 S1 90.0 . 129 ?
S1 Fe1 S1 180.0 . 97_556 ?
S1 Fe1 S1 90.0 129 97_556 ?
S1 Fe1 S1 90.0 . 53_455 ?
S1 Fe1 S1 90.0 129 53_455 ?
S1 Fe1 S1 90.0 97_556 53_455 ?
S1 Fe1 S1 90.0 . 149 ?
S1 Fe1 S1 90.0 129 149 ?
S1 Fe1 S1 90.0 97_556 149 ?
S1 Fe1 S1 180.0 53_455 149 ?
S1 Fe1 S1 90.0 . 33_545 ?
S1 Fe1 S1 180.0 129 33_545 ?
S1 Fe1 S1 90.0 97_556 33_545 ?
S1 Fe1 S1 90.0 53_455 33_545 ?
S1 Fe1 S1 90.0 149 33_545 ?
Fe2 S1 Fe2 68.605(14) 3_556 100 ?
Fe2 S1 Fe2 68.605(14) 3_556 98_556 ?
Fe2 S1 Fe2 105.69(3) 100 98_556 ?
Fe2 S1 Fe2 105.69(3) 3_556 . ?
Fe2 S1 Fe2 68.605(14) 100 . ?
Fe2 S1 Fe2 68.605(14) 98_556 . ?
Fe2 S1 Fe1 127.156(13) 3_556 . ?
Fe2 S1 Fe1 127.156(13) 100 . ?
Fe2 S1 Fe1 127.156(13) 98_556 . ?
Fe2 S1 Fe1 127.156(13) . . ?
Ni2 Se1 Ni1 127.156(13) . . ?
S2 Fe2 S1 107.580(13) . 57_545 ?
S2 Fe2 S1 107.580(13) . 77_446 ?
S1 Fe2 S1 111.294(12) 57_545 77_446 ?
S2 Fe2 S1 107.580(13) . . ?
S1 Fe2 S1 111.294(12) 57_545 . ?
S1 Fe2 S1 111.294(12) 77_446 . ?
S2 Fe2 Fe2 125.3 . 100 ?
S1 Fe2 Fe2 127.155(13) 57_545 100 ?
S1 Fe2 Fe2 55.697(7) 77_446 100 ?
S1 Fe2 Fe2 55.698(7) . 100 ?
S2 Fe2 Fe2 125.3 . 98_556 ?
S1 Fe2 Fe2 55.697(7) 57_545 98_556 ?
S1 Fe2 Fe2 127.155(13) 77_446 98_556 ?
S1 Fe2 Fe2 55.698(7) . 98_556 ?
Fe2 Fe2 Fe2 90.0 100 98_556 ?
S2 Fe2 Fe2 125.3 . 99_545 ?
S1 Fe2 Fe2 55.697(7) 57_545 99_545 ?
S1 Fe2 Fe2 55.697(7) 77_446 99_545 ?
S1 Fe2 Fe2 127.156(13) . 99_545 ?
Fe2 Fe2 Fe2 90.0 100 99_545 ?
Fe2 Fe2 Fe2 90.0 98_556 99_545 ?
S2 Ni2 Se1 107.580(13) . . ?
Fe2 S2 Fe2 109.5 . 28_546 ?
Fe2 S2 Fe2 109.5 . 74_545 ?
Fe2 S2 Fe2 109.471(1) 28_546 74_545 ?
Fe2 S2 Fe2 109.5 . 51_556 ?
Fe2 S2 Fe2 109.5 28_546 51_556 ?
Fe2 S2 Fe2 109.5 74_545 51_556 ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.080

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1896034'
loop_
_audit_author_name
_audit_author_address
'Daniel Siegmund'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            Se4
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Fe20.12 Ni15.88 S17.14 Se14.86'
_chemical_formula_weight         3778.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 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'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   10.3275(2)
_cell_length_b                   10.3275(2)
_cell_length_c                   10.3275(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1101.50(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    410
_cell_measurement_theta_min      3.4020
_cell_measurement_theta_max      29.9120

_exptl_crystal_description       plate
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.697
_exptl_crystal_F_000             1747
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    26.081
_shelx_estimated_absorpt_T_min   0.180
_shelx_estimated_absorpt_T_max   0.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            500
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.417
_diffrn_reflns_theta_max         29.989
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             100
_reflns_number_gt                97
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+0.8377P] 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_number_reflns         100
_refine_ls_number_parameters     13
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0538
_refine_ls_wR_factor_gt          0.0537
_refine_ls_goodness_of_fit_ref   1.309
_refine_ls_restrained_S_all      1.315
_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_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
S1 S 0.500000 0.26306(7) 0.500000 0.0053(4) Uani 0.409(8) 8 d S T P . 1
Se1 Se 0.500000 0.26306(7) 0.500000 0.0053(4) Uani 0.591(8) 8 d S T P . 2
Fe1 Fe 0.37302(3) 0.12698(3) 0.37302(3) 0.0067(3) Uani 0.57(5) 6 d S T P . 1
Ni1 Ni 0.37302(3) 0.12698(3) 0.37302(3) 0.0067(3) Uani 0.43(5) 6 d S T P . 2
Fe2 Fe 0.500000 0.500000 0.500000 0.0108(5) Uani 0.45(5) 48 d S T P . 1
Ni2 Ni 0.500000 0.500000 0.500000 0.0108(5) Uani 0.55(5) 48 d S T P . 2
S2 S 0.250000 0.250000 0.250000 0.0058(6) Uani 0.917(8) 24 d S T P . 1
Se2 Se 0.250000 0.250000 0.250000 0.0058(6) Uani 0.083(8) 24 d S T P . 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
S1 Fe1 2.3269(4) 100_655 ?
S1 Fe1 2.3269(4) 98_556 ?
S1 Fe1 2.3269(4) 3_656 ?
S1 Fe1 2.3269(4) . ?
S1 Fe2 2.4470(7) . ?
Se1 Ni1 2.3269(4) . ?
Se1 Ni2 2.4470(7) . ?
Fe1 S2 2.2005(5) . ?
Fe1 Fe1 2.6229(6) 100_655 ?
Fe1 Fe1 2.6229(6) 98_556 ?
Fe1 Fe1 2.6229(6) 99 ?
Ni1 Se2 2.2005(5) . ?

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
Fe1 S1 Fe1 105.70(4) 100_655 98_556 ?
Fe1 S1 Fe1 68.61(2) 100_655 3_656 ?
Fe1 S1 Fe1 68.61(2) 98_556 3_656 ?
Fe1 S1 Fe1 68.61(2) 100_655 . ?
Fe1 S1 Fe1 68.61(2) 98_556 . ?
Fe1 S1 Fe1 105.70(4) 3_656 . ?
Fe1 S1 Fe2 127.15(2) 100_655 . ?
Fe1 S1 Fe2 127.15(2) 98_556 . ?
Fe1 S1 Fe2 127.15(2) 3_656 . ?
Fe1 S1 Fe2 127.15(2) . . ?
Ni1 Se1 Ni2 127.15(2) . . ?
S2 Fe1 S1 107.58(2) . 177_556 ?
S2 Fe1 S1 107.58(2) . 125_655 ?
S1 Fe1 S1 111.290(19) 177_556 125_655 ?
S2 Fe1 S1 107.58(2) . . ?
S1 Fe1 S1 111.290(19) 177_556 . ?
S1 Fe1 S1 111.290(19) 125_655 . ?
S2 Fe1 Fe1 125.3 . 100_655 ?
S1 Fe1 Fe1 127.15(2) 177_556 100_655 ?
S1 Fe1 Fe1 55.695(10) 125_655 100_655 ?
S1 Fe1 Fe1 55.695(10) . 100_655 ?
S2 Fe1 Fe1 125.3 . 98_556 ?
S1 Fe1 Fe1 55.695(10) 177_556 98_556 ?
S1 Fe1 Fe1 127.15(2) 125_655 98_556 ?
S1 Fe1 Fe1 55.695(10) . 98_556 ?
Fe1 Fe1 Fe1 90.0 100_655 98_556 ?
S2 Fe1 Fe1 125.3 . 99 ?
S1 Fe1 Fe1 55.695(10) 177_556 99 ?
S1 Fe1 Fe1 55.695(10) 125_655 99 ?
S1 Fe1 Fe1 127.15(2) . 99 ?
Fe1 Fe1 Fe1 90.0 100_655 99 ?
Fe1 Fe1 Fe1 90.0 98_556 99 ?
Se2 Ni1 Se1 107.58(2) . . ?
S1 Fe2 S1 90.0 . 105_666 ?
S1 Fe2 S1 180.0 . 97_666 ?
S1 Fe2 S1 90.0 105_666 97_666 ?
S1 Fe2 S1 90.0 . 5 ?
S1 Fe2 S1 90.0 105_666 5 ?
S1 Fe2 S1 90.0 97_666 5 ?
S1 Fe2 S1 90.0 . 101_666 ?
S1 Fe2 S1 90.0 105_666 101_666 ?
S1 Fe2 S1 90.0 97_666 101_666 ?
S1 Fe2 S1 180.0 5 101_666 ?
S1 Fe2 S1 90.0 . 9 ?
S1 Fe2 S1 180.0 105_666 9 ?
S1 Fe2 S1 90.0 97_666 9 ?
S1 Fe2 S1 90.0 5 9 ?
S1 Fe2 S1 90.0 101_666 9 ?
Fe1 S2 Fe1 109.5 . 51 ?
Fe1 S2 Fe1 109.5 . 28 ?
Fe1 S2 Fe1 109.5 51 28 ?
Fe1 S2 Fe1 109.5 . 74 ?
Fe1 S2 Fe1 109.5 51 74 ?
Fe1 S2 Fe1 109.5 28 74 ?

_refine_diff_density_max         0.887
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.179

