#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:26:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179377 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/74/4327467.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_4327467
loop_
_publ_author_name
'Alexey I. Baranov'
'Anna A. Isaeva'
'Lars A. Kloo'
'Boris A. Popovkin'
_publ_contact_author
;
        Boris A. Popovkin
        Inorganic Synthesis Laboratory
        Moscow State University
        Leninskie Gory
        119992 Moscow
        Russia
;
_publ_contact_author_email       popovkin@inorg.chem.msu.ru
_publ_contact_author_fax         '7 095 939-0171'
_publ_contact_author_phone       '7 095 939-3339'
_publ_section_title
;
 New Metal-Rich Sulfides Ni6SnS2 and Ni9Sn2S2 with a 2D Metal Framework:
 Synthesis, Crystal Structure, and Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6667
_journal_page_last               6672
_journal_paper_doi               10.1021/ic034349+
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         Ni8.93Sn2S2
_chemical_formula_sum            'Ni17.86 S4 Sn4'
_chemical_formula_weight         826.07
_chemical_name_common            'nickel tin sulphide'
_chemical_name_systematic        'nickel tin sulphide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_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                   3.6710(5)
_cell_length_b                   3.6710(5)
_cell_length_c                   25.474(2)
_cell_measurement_reflns_used    369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      3.79
_cell_volume                     343.29(7)
_computing_cell_refinement       'KappaCCD (Nonius)'
_computing_data_collection       'KappaCCD (Nonius)'
_computing_data_reduction        Denzo
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω--\2q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56090
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            1597
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.79
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    16.464
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.992
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.364
_refine_ls_extinction_coef       0.0042(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0229
_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)+(0.0123P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                291
_reflns_number_total             357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0343492Bsi20030625_063749_2.cif
_cod_data_source_block           922
_cod_database_code               4327467
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'
'-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
Sn1 Sn 0.0000 0.0000 0.074463(12) 0.00218(11) Uani 1 8 d S
Ni1 Ni 0.0000 -0.5000 0.0000 0.00221(13) Uani 1 8 d S
Ni2 Ni 0.0000 -0.5000 0.148571(18) 0.00335(12) Uani 1 4 d S
Ni3 Ni -0.5000 -0.5000 0.07227(2) 0.00265(13) Uani 1 8 d S
S6 S -0.5000 -0.5000 0.19991(5) 0.0059(2) Uani 1 8 d S
Ni4 Ni -0.5000 -0.5000 0.28019(11) 0.0104(8) Uani 0.262(3) 8 d SP
Ni5 Ni -0.5000 -1.0000 0.2500 0.0033(9) Uani 0.205(4) 8 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3147 0.7232 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -1.1587 0.9299 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 '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
Ni3 Sn1 Ni3 177.53(3) . 1_665
Ni3 Sn1 Ni3 89.973(1) . 1_565
Ni3 Sn1 Ni3 89.973(1) 1_665 1_565
Ni3 Sn1 Ni3 89.973(1) . 1_655
Ni3 Sn1 Ni3 89.973(1) 1_665 1_655
Ni3 Sn1 Ni3 177.53(3) 1_565 1_655
Ni3 Sn1 Ni2 61.486(12) . .
Ni3 Sn1 Ni2 120.549(15) 1_665 .
Ni3 Sn1 Ni2 120.549(15) 1_565 .
Ni3 Sn1 Ni2 61.487(12) 1_655 .
Ni3 Sn1 Ni2 120.546(15) . 21_655
Ni3 Sn1 Ni2 61.488(12) 1_665 21_655
Ni3 Sn1 Ni2 120.548(15) 1_565 21_655
Ni3 Sn1 Ni2 61.488(12) 1_655 21_655
Ni2 Sn1 Ni2 59.065(11) . 21_655
Ni3 Sn1 Ni2 120.546(15) . 1_565
Ni3 Sn1 Ni2 61.488(12) 1_665 1_565
Ni3 Sn1 Ni2 61.488(12) 1_565 1_565
Ni3 Sn1 Ni2 120.548(15) 1_655 1_565
Ni2 Sn1 Ni2 88.388(18) . 1_565
Ni2 Sn1 Ni2 59.064(11) 21_655 1_565
Ni3 Sn1 Ni2 61.487(12) . 21
Ni3 Sn1 Ni2 120.548(15) 1_665 21
Ni3 Sn1 Ni2 61.488(12) 1_565 21
Ni3 Sn1 Ni2 120.548(15) 1_655 21
Ni2 Sn1 Ni2 59.065(11) . 21
Ni2 Sn1 Ni2 88.387(18) 21_655 21
Ni2 Sn1 Ni2 59.064(11) 1_565 21
Ni3 Sn1 Ni1 59.531(12) . 5_455
Ni3 Sn1 Ni1 118.431(14) 1_665 5_455
Ni3 Sn1 Ni1 59.530(12) 1_565 5_455
Ni3 Sn1 Ni1 118.431(14) 1_655 5_455
Ni2 Sn1 Ni1 121.014(6) . 5_455
Ni2 Sn1 Ni1 179.865(11) 21_655 5_455
Ni2 Sn1 Ni1 121.015(7) 1_565 5_455
Ni2 Sn1 Ni1 91.749(12) 21 5_455
Ni3 Sn1 Ni1 59.531(12) . .
Ni3 Sn1 Ni1 118.431(14) 1_665 .
Ni3 Sn1 Ni1 118.431(14) 1_565 .
Ni3 Sn1 Ni1 59.530(12) 1_655 .
Ni2 Sn1 Ni1 91.747(12) . .
Ni2 Sn1 Ni1 121.015(7) 21_655 .
Ni2 Sn1 Ni1 179.865(11) 1_565 .
Ni2 Sn1 Ni1 121.015(6) 21 .
Ni1 Sn1 Ni1 58.906(8) 5_455 .
Ni3 Sn1 Ni1 118.433(14) . 5
Ni3 Sn1 Ni1 59.530(12) 1_665 5
Ni3 Sn1 Ni1 118.431(14) 1_565 5
Ni3 Sn1 Ni1 59.530(12) 1_655 5
Ni2 Sn1 Ni1 121.014(6) . 5
Ni2 Sn1 Ni1 91.749(12) 21_655 5
Ni2 Sn1 Ni1 121.015(6) 1_565 5
Ni2 Sn1 Ni1 179.865(11) 21 5
Ni1 Sn1 Ni1 88.116(13) 5_455 5
Ni1 Sn1 Ni1 58.906(8) . 5
Ni3 Sn1 Ni1 118.433(14) . 1_565
Ni3 Sn1 Ni1 59.530(12) 1_665 1_565
Ni3 Sn1 Ni1 59.530(12) 1_565 1_565
Ni3 Sn1 Ni1 118.431(14) 1_655 1_565
Ni2 Sn1 Ni1 179.863(11) . 1_565
Ni2 Sn1 Ni1 121.015(6) 21_655 1_565
Ni2 Sn1 Ni1 91.749(12) 1_565 1_565
Ni2 Sn1 Ni1 121.015(6) 21 1_565
Ni1 Sn1 Ni1 58.906(8) 5_455 1_565
Ni1 Sn1 Ni1 88.116(13) . 1_565
Ni1 Sn1 Ni1 58.906(8) 5 1_565
Ni1 Ni1 Ni1 180.0 5 5_445
Ni1 Ni1 Ni1 90.0 5 5_455
Ni1 Ni1 Ni1 90.0 5_445 5_455
Ni1 Ni1 Ni1 90.0 5 5_545
Ni1 Ni1 Ni1 90.0 5_445 5_545
Ni1 Ni1 Ni1 180.0 5_455 5_545
Ni1 Ni1 Ni3 119.952(6) 5 17_445
Ni1 Ni1 Ni3 60.048(6) 5_445 17_445
Ni1 Ni1 Ni3 60.049(6) 5_455 17_445
Ni1 Ni1 Ni3 119.951(6) 5_545 17_445
Ni1 Ni1 Ni3 60.048(6) 5 1_655
Ni1 Ni1 Ni3 119.952(6) 5_445 1_655
Ni1 Ni1 Ni3 119.951(6) 5_455 1_655
Ni1 Ni1 Ni3 60.049(6) 5_545 1_655
Ni3 Ni1 Ni3 180.000(19) 17_445 1_655
Ni1 Ni1 Ni3 60.049(6) 5 17_545
Ni1 Ni1 Ni3 119.951(6) 5_445 17_545
Ni1 Ni1 Ni3 119.952(6) 5_455 17_545
Ni1 Ni1 Ni3 60.048(6) 5_545 17_545
Ni3 Ni1 Ni3 89.83(2) 17_445 17_545
Ni3 Ni1 Ni3 90.17(2) 1_655 17_545
Ni1 Ni1 Ni3 119.951(6) 5 .
Ni1 Ni1 Ni3 60.049(6) 5_445 .
Ni1 Ni1 Ni3 60.049(6) 5_455 .
Ni1 Ni1 Ni3 119.951(6) 5_545 .
Ni3 Ni1 Ni3 90.17(2) 17_445 .
Ni3 Ni1 Ni3 89.83(2) 1_655 .
Ni3 Ni1 Ni3 180.0 17_545 .
Ni1 Ni1 Sn1 119.453(4) 5 17_545
Ni1 Ni1 Sn1 60.547(4) 5_445 17_545
Ni1 Ni1 Sn1 119.453(4) 5_455 17_545
Ni1 Ni1 Sn1 60.547(4) 5_545 17_545
Ni3 Ni1 Sn1 59.410(8) 17_445 17_545
Ni3 Ni1 Sn1 120.590(8) 1_655 17_545
Ni3 Ni1 Sn1 59.410(8) 17_545 17_545
Ni3 Ni1 Sn1 120.591(8) . 17_545
Ni1 Ni1 Sn1 60.547(4) 5 .
Ni1 Ni1 Sn1 119.453(4) 5_445 .
Ni1 Ni1 Sn1 60.547(4) 5_455 .
Ni1 Ni1 Sn1 119.453(4) 5_545 .
Ni3 Ni1 Sn1 120.590(8) 17_445 .
Ni3 Ni1 Sn1 59.410(8) 1_655 .
Ni3 Ni1 Sn1 120.590(8) 17_545 .
Ni3 Ni1 Sn1 59.409(8) . .
Sn1 Ni1 Sn1 180.000(9) 17_545 .
Ni1 Ni1 Sn1 119.453(4) 5 1_545
Ni1 Ni1 Sn1 60.547(4) 5_445 1_545
Ni1 Ni1 Sn1 119.453(4) 5_455 1_545
Ni1 Ni1 Sn1 60.547(4) 5_545 1_545
Ni3 Ni1 Sn1 120.590(8) 17_445 1_545
Ni3 Ni1 Sn1 59.410(8) 1_655 1_545
Ni3 Ni1 Sn1 120.590(8) 17_545 1_545
Ni3 Ni1 Sn1 59.409(8) . 1_545
Sn1 Ni1 Sn1 91.884(13) 17_545 1_545
Sn1 Ni1 Sn1 88.116(13) . 1_545
Ni1 Ni1 Sn1 60.547(4) 5 17
Ni1 Ni1 Sn1 119.453(4) 5_445 17
Ni1 Ni1 Sn1 60.547(4) 5_455 17
Ni1 Ni1 Sn1 119.453(4) 5_545 17
Ni3 Ni1 Sn1 59.410(8) 17_445 17
Ni3 Ni1 Sn1 120.590(8) 1_655 17
Ni3 Ni1 Sn1 59.410(8) 17_545 17
Ni3 Ni1 Sn1 120.591(8) . 17
Sn1 Ni1 Sn1 88.116(13) 17_545 17
Sn1 Ni1 Sn1 91.884(13) . 17
Sn1 Ni1 Sn1 180.000(9) 1_545 17
S6 Ni2 S6 109.06(5) 1_655 .
S6 Ni2 Ni4 65.92(3) 1_655 25_445
S6 Ni2 Ni4 65.92(3) . 25_445
S6 Ni2 Ni4 65.92(3) 1_655 25_435
S6 Ni2 Ni4 65.92(3) . 25_435
Ni4 Ni2 Ni4 90.65(9) 25_445 25_435
S6 Ni2 Ni5 54.53(3) 1_655 25_435
S6 Ni2 Ni5 54.53(3) . 25_435
Ni4 Ni2 Ni5 45.33(4) 25_445 25_435
Ni4 Ni2 Ni5 45.33(4) 25_435 25_435
S6 Ni2 Ni2 125.161(13) 1_655 21_545
S6 Ni2 Ni2 54.836(13) . 21_545
Ni4 Ni2 Ni2 120.19(2) 25_445 21_545
Ni4 Ni2 Ni2 59.81(2) 25_435 21_545
Ni5 Ni2 Ni2 90.0 25_435 21_545
S6 Ni2 Ni2 54.836(13) 1_655 21_655
S6 Ni2 Ni2 125.161(13) . 21_655
Ni4 Ni2 Ni2 59.81(2) 25_445 21_655
Ni4 Ni2 Ni2 120.19(2) 25_435 21_655
Ni5 Ni2 Ni2 90.0 25_435 21_655
Ni2 Ni2 Ni2 180.0 21_545 21_655
S6 Ni2 Ni2 54.836(13) 1_655 21_645
S6 Ni2 Ni2 125.161(13) . 21_645
Ni4 Ni2 Ni2 120.19(2) 25_445 21_645
Ni4 Ni2 Ni2 59.81(2) 25_435 21_645
Ni5 Ni2 Ni2 90.0 25_435 21_645
Ni2 Ni2 Ni2 90.0 21_545 21_645
Ni2 Ni2 Ni2 90.0 21_655 21_645
S6 Ni2 Ni2 125.161(13) 1_655 21
S6 Ni2 Ni2 54.836(13) . 21
Ni4 Ni2 Ni2 59.81(2) 25_445 21
Ni4 Ni2 Ni2 120.19(2) 25_435 21
Ni5 Ni2 Ni2 90.0 25_435 21
Ni2 Ni2 Ni2 90.0 21_545 21
Ni2 Ni2 Ni2 90.0 21_655 21
Ni2 Ni2 Ni2 180.0 21_645 21
S6 Ni2 Sn1 114.584(17) 1_655 1_545
S6 Ni2 Sn1 114.584(17) . 1_545
Ni4 Ni2 Sn1 178.87(4) 25_445 1_545
Ni4 Ni2 Sn1 90.48(4) 25_435 1_545
Ni5 Ni2 Sn1 135.805(9) 25_435 1_545
Ni2 Ni2 Sn1 60.469(5) 21_545 1_545
Ni2 Ni2 Sn1 119.535(5) 21_655 1_545
Ni2 Ni2 Sn1 60.469(5) 21_645 1_545
Ni2 Ni2 Sn1 119.535(5) 21 1_545
S6 Ni2 Sn1 114.584(17) 1_655 .
S6 Ni2 Sn1 114.584(17) . .
Ni4 Ni2 Sn1 90.48(4) 25_445 .
Ni4 Ni2 Sn1 178.87(4) 25_435 .
Ni5 Ni2 Sn1 135.805(9) 25_435 .
Ni2 Ni2 Sn1 119.535(5) 21_545 .
Ni2 Ni2 Sn1 60.469(5) 21_655 .
Ni2 Ni2 Sn1 119.535(5) 21_645 .
Ni2 Ni2 Sn1 60.469(5) 21 .
Sn1 Ni2 Sn1 88.390(18) 1_545 .
S6 Ni2 Ni3 168.83(3) 1_655 .
S6 Ni2 Ni3 82.11(3) . .
Ni4 Ni2 Ni3 120.74(3) 25_445 .
Ni4 Ni2 Ni3 120.74(3) 25_435 .
Ni5 Ni2 Ni3 136.640(11) 25_435 .
Ni2 Ni2 Ni3 60.958(7) 21_545 .
Ni2 Ni2 Ni3 119.046(6) 21_655 .
Ni2 Ni2 Ni3 119.046(7) 21_645 .
Ni2 Ni2 Ni3 60.958(7) 21 .
Sn1 Ni2 Ni3 58.582(10) 1_545 .
Sn1 Ni2 Ni3 58.582(10) . .
Sn1 Ni3 Sn1 177.53(3) . 1_445
Sn1 Ni3 Sn1 89.973(1) . 1_455
Sn1 Ni3 Sn1 89.973(1) 1_445 1_455
Sn1 Ni3 Sn1 89.973(1) . 1_545
Sn1 Ni3 Sn1 89.973(1) 1_445 1_545
Sn1 Ni3 Sn1 177.53(3) 1_455 1_545
Sn1 Ni3 Ni1 120.956(17) . 5_445
Sn1 Ni3 Ni1 61.060(8) 1_445 5_445
Sn1 Ni3 Ni1 120.956(17) 1_455 5_445
Sn1 Ni3 Ni1 61.060(8) 1_545 5_445
Sn1 Ni3 Ni1 120.956(17) . 1_455
Sn1 Ni3 Ni1 61.060(8) 1_445 1_455
Sn1 Ni3 Ni1 61.060(8) 1_455 1_455
Sn1 Ni3 Ni1 120.956(17) 1_545 1_455
Ni1 Ni3 Ni1 59.901(12) 5_445 1_455
Sn1 Ni3 Ni1 61.060(8) . 5_455
Sn1 Ni3 Ni1 120.956(17) 1_445 5_455
Sn1 Ni3 Ni1 61.060(8) 1_455 5_455
Sn1 Ni3 Ni1 120.956(17) 1_545 5_455
Ni1 Ni3 Ni1 89.83(2) 5_445 5_455
Ni1 Ni3 Ni1 59.901(12) 1_455 5_455
Sn1 Ni3 Ni1 61.060(8) . .
Sn1 Ni3 Ni1 120.956(17) 1_445 .
Sn1 Ni3 Ni1 120.956(17) 1_455 .
Sn1 Ni3 Ni1 61.060(8) 1_545 .
Ni1 Ni3 Ni1 59.901(12) 5_445 .
Ni1 Ni3 Ni1 89.83(2) 1_455 .
Ni1 Ni3 Ni1 59.901(12) 5_455 .
Sn1 Ni3 Ni2 59.932(10) . .
Sn1 Ni3 Ni2 118.016(18) 1_445 .
Sn1 Ni3 Ni2 118.016(18) 1_455 .
Sn1 Ni3 Ni2 59.932(10) 1_545 .
Ni1 Ni3 Ni2 120.989(6) 5_445 .
Ni1 Ni3 Ni2 178.445(18) 1_455 .
Ni1 Ni3 Ni2 120.989(7) 5_455 .
Ni1 Ni3 Ni2 91.726(11) . .
Sn1 Ni3 Ni2 59.933(9) . 21
Sn1 Ni3 Ni2 118.015(18) 1_445 21
Sn1 Ni3 Ni2 59.933(9) 1_455 21
Sn1 Ni3 Ni2 118.015(18) 1_545 21
Ni1 Ni3 Ni2 178.444(18) 5_445 21
Ni1 Ni3 Ni2 120.990(7) 1_455 21
Ni1 Ni3 Ni2 91.727(12) 5_455 21
Ni1 Ni3 Ni2 120.990(6) . 21
Ni2 Ni3 Ni2 58.087(13) . 21
Sn1 Ni3 Ni2 118.015(18) . 1_455
Sn1 Ni3 Ni2 59.933(9) 1_445 1_455
Sn1 Ni3 Ni2 59.933(9) 1_455 1_455
Sn1 Ni3 Ni2 118.015(18) 1_545 1_455
Ni1 Ni3 Ni2 120.990(6) 5_445 1_455
Ni1 Ni3 Ni2 91.727(12) 1_455 1_455
Ni1 Ni3 Ni2 120.990(6) 5_455 1_455
Ni1 Ni3 Ni2 178.444(18) . 1_455
Ni2 Ni3 Ni2 86.72(2) . 1_455
Ni2 Ni3 Ni2 58.087(13) 21 1_455
Sn1 Ni3 Ni2 118.015(18) . 21_545
Sn1 Ni3 Ni2 59.933(9) 1_445 21_545
Sn1 Ni3 Ni2 118.015(18) 1_455 21_545
Sn1 Ni3 Ni2 59.933(9) 1_545 21_545
Ni1 Ni3 Ni2 91.727(12) 5_445 21_545
Ni1 Ni3 Ni2 120.990(6) 1_455 21_545
Ni1 Ni3 Ni2 178.444(18) 5_455 21_545
Ni1 Ni3 Ni2 120.990(6) . 21_545
Ni2 Ni3 Ni2 58.087(13) . 21_545
Ni2 Ni3 Ni2 86.72(2) 21 21_545
Ni2 Ni3 Ni2 58.087(13) 1_455 21_545
Ni4 S6 Ni5 55.19(2) . 25_435
Ni4 S6 Ni5 55.19(2) . 1_565
Ni5 S6 Ni5 70.98(2) 25_435 1_565
Ni4 S6 Ni5 55.19(2) . 25_335
Ni5 S6 Ni5 110.38(5) 25_435 25_335
Ni5 S6 Ni5 70.98(2) 1_565 25_335
Ni4 S6 Ni5 55.19(2) . .
Ni5 S6 Ni5 70.98(2) 25_435 .
Ni5 S6 Ni5 110.38(5) 1_565 .
Ni5 S6 Ni5 70.98(2) 25_335 .
Ni4 S6 Ni2 125.47(3) . 1_455
Ni5 S6 Ni2 179.34(5) 25_435 1_455
Ni5 S6 Ni2 109.342(7) 1_565 1_455
Ni5 S6 Ni2 70.274(13) 25_335 1_455
Ni5 S6 Ni2 109.342(6) . 1_455
Ni4 S6 Ni2 125.47(3) . 21_545
Ni5 S6 Ni2 109.342(6) 25_435 21_545
Ni5 S6 Ni2 179.34(5) 1_565 21_545
Ni5 S6 Ni2 109.342(6) 25_335 21_545
Ni5 S6 Ni2 70.274(13) . 21_545
Ni2 S6 Ni2 70.33(3) 1_455 21_545
Ni4 S6 Ni2 125.47(3) . 21
Ni5 S6 Ni2 109.342(7) 25_435 21
Ni5 S6 Ni2 70.274(13) 1_565 21
Ni5 S6 Ni2 109.342(7) 25_335 21
Ni5 S6 Ni2 179.34(5) . 21
Ni2 S6 Ni2 70.33(3) 1_455 21
Ni2 S6 Ni2 109.07(5) 21_545 21
Ni4 S6 Ni2 125.47(3) . .
Ni5 S6 Ni2 70.276(13) 25_435 .
Ni5 S6 Ni2 109.343(7) 1_565 .
Ni5 S6 Ni2 179.34(5) 25_335 .
Ni5 S6 Ni2 109.343(6) . .
Ni2 S6 Ni2 109.07(5) 1_455 .
Ni2 S6 Ni2 70.33(3) 21_545 .
Ni2 S6 Ni2 70.33(3) 21 .
Ni4 S6 Ni4 78.95(6) . 25_445
Ni5 S6 Ni4 47.21(4) 25_435 25_445
Ni5 S6 Ni4 47.21(4) 1_565 25_445
Ni5 S6 Ni4 117.41(6) 25_335 25_445
Ni5 S6 Ni4 117.41(6) . 25_445
Ni2 S6 Ni4 132.57(4) 1_455 25_445
Ni2 S6 Ni4 132.57(4) 21_545 25_445
Ni2 S6 Ni4 63.00(4) 21 25_445
Ni2 S6 Ni4 63.00(4) . 25_445
Ni4 S6 Ni4 78.95(6) . 25_335
Ni5 S6 Ni4 117.41(6) 25_435 25_335
Ni5 S6 Ni4 117.41(6) 1_565 25_335
Ni5 S6 Ni4 47.22(4) 25_335 25_335
Ni5 S6 Ni4 47.22(4) . 25_335
Ni2 S6 Ni4 63.00(4) 1_455 25_335
Ni2 S6 Ni4 63.00(4) 21_545 25_335
Ni2 S6 Ni4 132.57(4) 21 25_335
Ni2 S6 Ni4 132.57(4) . 25_335
Ni4 S6 Ni4 157.89(13) 25_445 25_335
Ni4 S6 Ni4 78.95(6) . 25_345
Ni5 S6 Ni4 117.41(6) 25_435 25_345
Ni5 S6 Ni4 47.22(4) 1_565 25_345
Ni5 S6 Ni4 47.22(4) 25_335 25_345
Ni5 S6 Ni4 117.41(6) . 25_345
Ni2 S6 Ni4 63.00(4) 1_455 25_345
Ni2 S6 Ni4 132.57(4) 21_545 25_345
Ni2 S6 Ni4 63.00(4) 21 25_345
Ni2 S6 Ni4 132.57(4) . 25_345
Ni4 S6 Ni4 87.89(2) 25_445 25_345
Ni4 S6 Ni4 87.89(2) 25_335 25_345
Ni5 Ni4 Ni5 81.41(5) 25_335 .
Ni5 Ni4 Ni5 134.54(14) 25_335 25_435
Ni5 Ni4 Ni5 81.41(5) . 25_435
Ni5 Ni4 Ni5 81.41(5) 25_335 1_565
Ni5 Ni4 Ni5 134.54(14) . 1_565
Ni5 Ni4 Ni5 81.41(5) 25_435 1_565
Ni5 Ni4 S6 67.27(7) 25_335 .
Ni5 Ni4 S6 67.27(7) . .
Ni5 Ni4 S6 67.27(7) 25_435 .
Ni5 Ni4 S6 67.27(7) 1_565 .
Ni5 Ni4 Ni2 105.76(4) 25_335 25_445
Ni5 Ni4 Ni2 158.06(11) . 25_445
Ni5 Ni4 Ni2 105.76(4) 25_435 25_445
Ni5 Ni4 Ni2 67.40(3) 1_565 25_445
S6 Ni4 Ni2 134.67(4) . 25_445
Ni5 Ni4 Ni2 158.06(11) 25_335 13_445
Ni5 Ni4 Ni2 105.76(4) . 13_445
Ni5 Ni4 Ni2 67.40(3) 25_435 13_445
Ni5 Ni4 Ni2 105.76(4) 1_565 13_445
S6 Ni4 Ni2 134.67(4) . 13_445
Ni2 Ni4 Ni2 60.38(5) 25_445 13_445
Ni5 Ni4 Ni2 105.76(4) 25_335 25_435
Ni5 Ni4 Ni2 67.40(3) . 25_435
Ni5 Ni4 Ni2 105.76(4) 25_435 25_435
Ni5 Ni4 Ni2 158.06(11) 1_565 25_435
S6 Ni4 Ni2 134.67(4) . 25_435
Ni2 Ni4 Ni2 90.65(9) 25_445 25_435
Ni2 Ni4 Ni2 60.38(5) 13_445 25_435
Ni5 Ni4 Ni2 67.40(3) 25_335 13_345
Ni5 Ni4 Ni2 105.76(4) . 13_345
Ni5 Ni4 Ni2 158.06(11) 25_435 13_345
Ni5 Ni4 Ni2 105.76(4) 1_565 13_345
S6 Ni4 Ni2 134.67(4) . 13_345
Ni2 Ni4 Ni2 60.38(5) 25_445 13_345
Ni2 Ni4 Ni2 90.65(9) 13_445 13_345
Ni2 Ni4 Ni2 60.38(5) 25_435 13_345
Ni5 Ni4 S6 135.58(3) 25_335 25_445
Ni5 Ni4 S6 135.58(3) . 25_445
Ni5 Ni4 S6 55.529(16) 25_435 25_445
Ni5 Ni4 S6 55.529(16) 1_565 25_445
S6 Ni4 S6 101.05(6) . 25_445
Ni2 Ni4 S6 51.07(3) 25_445 25_445
Ni2 Ni4 S6 51.07(3) 13_445 25_445
Ni2 Ni4 S6 111.02(8) 25_435 25_445
Ni2 Ni4 S6 111.02(8) 13_345 25_445
Ni5 Ni4 S6 55.529(16) 25_335 25_335
Ni5 Ni4 S6 55.529(16) . 25_335
Ni5 Ni4 S6 135.58(3) 25_435 25_335
Ni5 Ni4 S6 135.58(3) 1_565 25_335
S6 Ni4 S6 101.05(6) . 25_335
Ni2 Ni4 S6 111.02(8) 25_445 25_335
Ni2 Ni4 S6 111.02(8) 13_445 25_335
Ni2 Ni4 S6 51.07(3) 25_435 25_335
Ni2 Ni4 S6 51.07(3) 13_345 25_335
S6 Ni4 S6 157.89(13) 25_445 25_335
Ni5 Ni4 S6 135.58(3) 25_335 25_435
Ni5 Ni4 S6 55.529(16) . 25_435
Ni5 Ni4 S6 55.529(16) 25_435 25_435
Ni5 Ni4 S6 135.58(3) 1_565 25_435
S6 Ni4 S6 101.05(6) . 25_435
Ni2 Ni4 S6 111.02(8) 25_445 25_435
Ni2 Ni4 S6 51.07(3) 13_445 25_435
Ni2 Ni4 S6 51.07(3) 25_435 25_435
Ni2 Ni4 S6 111.02(8) 13_345 25_435
S6 Ni4 S6 87.89(2) 25_445 25_435
S6 Ni4 S6 87.89(2) 25_335 25_435
Ni4 Ni5 Ni4 98.59(5) . 25_335
Ni4 Ni5 Ni4 98.59(5) . 25_435
Ni4 Ni5 Ni4 134.53(14) 25_335 25_435
Ni4 Ni5 Ni4 134.54(14) . 1_545
Ni4 Ni5 Ni4 98.59(5) 25_335 1_545
Ni4 Ni5 Ni4 98.59(5) 25_435 1_545
Ni4 Ni5 S6 57.54(7) . .
Ni4 Ni5 S6 77.26(4) 25_335 .
Ni4 Ni5 S6 77.26(4) 25_435 .
Ni4 Ni5 S6 167.92(8) 1_545 .
Ni4 Ni5 S6 167.92(8) . 1_545
Ni4 Ni5 S6 77.26(4) 25_335 1_545
Ni4 Ni5 S6 77.26(4) 25_435 1_545
Ni4 Ni5 S6 57.54(7) 1_545 1_545
S6 Ni5 S6 110.38(5) . 1_545
Ni4 Ni5 S6 77.26(4) . 25_435
Ni4 Ni5 S6 167.92(8) 25_335 25_435
Ni4 Ni5 S6 57.54(7) 25_435 25_435
Ni4 Ni5 S6 77.26(4) 1_545 25_435
S6 Ni5 S6 109.02(2) . 25_435
S6 Ni5 S6 109.02(2) 1_545 25_435
Ni4 Ni5 S6 77.26(4) . 25_335
Ni4 Ni5 S6 57.54(7) 25_335 25_335
Ni4 Ni5 S6 167.92(8) 25_435 25_335
Ni4 Ni5 S6 77.26(4) 1_545 25_335
S6 Ni5 S6 109.02(2) . 25_335
S6 Ni5 S6 109.02(2) 1_545 25_335
S6 Ni5 S6 110.38(5) 25_435 25_335
Ni4 Ni5 Ni2 67.27(7) . 25_435
Ni4 Ni5 Ni2 112.73(7) 25_335 25_435
Ni4 Ni5 Ni2 112.73(7) 25_435 25_435
Ni4 Ni5 Ni2 67.27(7) 1_545 25_435
S6 Ni5 Ni2 124.81(2) . 25_435
S6 Ni5 Ni2 124.81(2) 1_545 25_435
S6 Ni5 Ni2 55.19(2) 25_435 25_435
S6 Ni5 Ni2 55.19(2) 25_335 25_435
Ni4 Ni5 Ni2 112.73(7) . 21_545
Ni4 Ni5 Ni2 67.27(7) 25_335 21_545
Ni4 Ni5 Ni2 67.27(7) 25_435 21_545
Ni4 Ni5 Ni2 112.73(7) 1_545 21_545
S6 Ni5 Ni2 55.19(2) . 21_545
S6 Ni5 Ni2 55.19(2) 1_545 21_545
S6 Ni5 Ni2 124.81(2) 25_435 21_545
S6 Ni5 Ni2 124.81(2) 25_335 21_545
Ni2 Ni5 Ni2 180.0 25_435 21_545
Ni4 Ni5 Ni5 49.29(3) . 25_435
Ni4 Ni5 Ni5 130.71(3) 25_335 25_435
Ni4 Ni5 Ni5 49.29(3) 25_435 25_435
Ni4 Ni5 Ni5 130.71(3) 1_545 25_435
S6 Ni5 Ni5 54.509(12) . 25_435
S6 Ni5 Ni5 125.491(12) 1_545 25_435
S6 Ni5 Ni5 54.509(12) 25_435 25_435
S6 Ni5 Ni5 125.491(12) 25_335 25_435
Ni2 Ni5 Ni5 90.0 25_435 25_435
Ni2 Ni5 Ni5 90.0 21_545 25_435
Ni4 Ni5 Ni5 130.71(3) . 25_325
Ni4 Ni5 Ni5 49.29(3) 25_335 25_325
Ni4 Ni5 Ni5 130.71(3) 25_435 25_325
Ni4 Ni5 Ni5 49.29(3) 1_545 25_325
S6 Ni5 Ni5 125.491(12) . 25_325
S6 Ni5 Ni5 54.509(12) 1_545 25_325
S6 Ni5 Ni5 125.491(12) 25_435 25_325
S6 Ni5 Ni5 54.509(12) 25_335 25_325
Ni2 Ni5 Ni5 90.0 25_435 25_325
Ni2 Ni5 Ni5 90.0 21_545 25_325
Ni5 Ni5 Ni5 180.0 25_435 25_325
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Ni3 2.5964(4) .
Sn1 Ni3 2.5964(4) 1_665
Sn1 Ni3 2.5964(4) 1_565
Sn1 Ni3 2.5964(4) 1_655
Sn1 Ni2 2.6330(4) .
Sn1 Ni2 2.6331(4) 21_655
Sn1 Ni2 2.6331(4) 1_565
Sn1 Ni2 2.6331(4) 21
Sn1 Ni1 2.6395(3) 5_455
Sn1 Ni1 2.6395(3) .
Sn1 Ni1 2.6395(3) 5
Sn1 Ni1 2.6395(3) 1_565
Ni1 Ni1 2.5958(4) 5
Ni1 Ni1 2.5958(4) 5_445
Ni1 Ni1 2.5958(4) 5_455
Ni1 Ni1 2.5958(4) 5_545
Ni1 Ni3 2.5996(5) 17_445
Ni1 Ni3 2.5996(5) 1_655
Ni1 Ni3 2.5996(5) 17_545
Ni1 Ni3 2.5997(5) .
Ni1 Sn1 2.6395(3) 17_545
Ni1 Sn1 2.6395(3) 1_545
Ni1 Sn1 2.6395(3) 17
Ni2 S6 2.2537(8) 1_655
Ni2 S6 2.2537(8) .
Ni2 Ni4 2.5812(19) 25_445
Ni2 Ni4 2.5812(19) 25_435
Ni2 Ni5 2.5838(5) 25_435
Ni2 Ni2 2.5958(4) 21_545
Ni2 Ni2 2.5958(4) 21_655
Ni2 Ni2 2.5958(4) 21_645
Ni2 Ni2 2.5958(4) 21
Ni2 Sn1 2.6330(4) 1_545
Ni2 Ni3 2.6734(5) .
Ni3 Sn1 2.5964(4) 1_445
Ni3 Sn1 2.5964(4) 1_455
Ni3 Sn1 2.5964(4) 1_545
Ni3 Ni1 2.5997(5) 5_445
Ni3 Ni1 2.5997(5) 1_455
Ni3 Ni1 2.5997(5) 5_455
Ni3 Ni2 2.6735(5) 21
Ni3 Ni2 2.6735(5) 1_455
Ni3 Ni2 2.6735(5) 21_545
S6 Ni4 2.045(3) .
S6 Ni5 2.2355(7) 25_435
S6 Ni5 2.2355(7) 1_565
S6 Ni5 2.2355(7) 25_335
S6 Ni5 2.2355(7) .
S6 Ni2 2.2536(8) 1_455
S6 Ni2 2.2536(8) 21_545
S6 Ni2 2.2536(8) 21
S6 Ni4 2.6448(7) 25_445
S6 Ni4 2.6448(7) 25_335
S6 Ni4 2.6448(7) 25_345
Ni4 Ni5 1.9901(11) 25_335
Ni4 Ni5 1.9901(11) .
Ni4 Ni5 1.9901(11) 25_435
Ni4 Ni5 1.9901(11) 1_565
Ni4 Ni2 2.5812(19) 25_445
Ni4 Ni2 2.5812(19) 13_445
Ni4 Ni2 2.5812(19) 25_435
Ni4 Ni2 2.5812(19) 13_345
Ni4 S6 2.6449(7) 25_445
Ni4 S6 2.6449(7) 25_335
Ni4 S6 2.6449(7) 25_435
Ni5 Ni4 1.9901(11) 25_335
Ni5 Ni4 1.9901(11) 25_435
Ni5 Ni4 1.9901(11) 1_545
Ni5 S6 2.2355(7) 1_545
Ni5 S6 2.2355(7) 25_435
Ni5 S6 2.2355(7) 25_335
Ni5 Ni2 2.5837(5) 25_435
Ni5 Ni2 2.5837(5) 21_545
Ni5 Ni5 2.5958(4) 25_435
Ni5 Ni5 2.5958(4) 25_325
