#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/29/8102973.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_8102973
loop_
_publ_author_name
'Deiseroth, Hans-Jörg'
'Spirovski, Filip'
'Reiner, Christof'
'Schlosser, Marc'
_publ_section_title
;
Crystal structures of nickel germanium selenide, Ni~5.45~GeSe₂, 
and nickel germanium telluride, Ni~5.45~GeTe₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              171
_journal_page_last               172
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     Ni5.45GeSe2
_chemical_formula_sum            'Ge Ni5 Se2'
_chemical_formula_weight         524.06
_chemical_name_systematic
;
 nickel germanium sellenide
;
_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_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                   3.6117(4)
_cell_length_b                   3.6117(4)
_cell_length_c                   18.281(3)
_cell_measurement_reflns_used    1767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.7
_cell_measurement_theta_min      4.5
_cell_volume                     238.46(5)
_computing_cell_refinement       STOE-IPDS
_computing_data_collection       'STOE-IPDS (STOE & Cie, 1999)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 2.1e (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS 1'
_diffrn_measurement_method       phi
_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  0.1530
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            1613
_diffrn_reflns_theta_full        31.69
_diffrn_reflns_theta_max         31.69
_diffrn_reflns_theta_min         4.46
_exptl_absorpt_coefficient_mu    40.636
_exptl_absorpt_correction_T_max  0.4258
_exptl_absorpt_correction_T_min  0.0034
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Prior the numerical absorption correction, the
crystal shape and dimensions were optimized on
the basis of equivalent reflections by means of the
Stoe X-Shape program [13].
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.573
_refine_diff_density_min         -6.452
_refine_diff_density_rms         1.820
_refine_ls_extinction_coef       0.097(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0510
_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)+(0.0375P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                143
_reflns_number_total             158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409923.cff
_cod_data_source_block           ni5.45gese2
_cod_original_cell_volume        238.46(6)
_cod_original_sg_symbol_H-M      I4/mmm
_cod_database_code               8102973
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -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'
'-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'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, 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'
'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'
'-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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.0000 0.0000 0.17955(5) 0.0084(4) Uani 1 4 e d S . .
Ge1 Ge 0.5000 0.5000 0.0000 0.0066(4) Uani 1 2 b d S . .
Ni1 Ni 0.0000 0.0000 0.0000 0.0076(4) Uani 1 2 a d S . .
Ni2 Ni 0.0000 0.5000 0.09623(6) 0.0081(4) Uani 1 8 g d S . .
Ni3 Ni 0.0000 0.0000 0.3017(4) 0.0124(16) Uani 0.224(7) 4 e 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 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
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
Ni3 Se1 Ni2 130.14(2) . 3 ?
Ni3 Se1 Ni2 130.14(2) . 1_545 ?
Ni2 Se1 Ni2 65.44(2) 3 1_545 ?
Ni3 Se1 Ni2 130.14(2) . 3_655 ?
Ni2 Se1 Ni2 99.71(5) 3 3_655 ?
Ni2 Se1 Ni2 65.44(2) 1_545 3_655 ?
Ni3 Se1 Ni2 130.14(2) . . ?
Ni2 Se1 Ni2 65.44(2) 3 . ?
Ni2 Se1 Ni2 99.71(5) 1_545 . ?
Ni2 Se1 Ni2 65.44(2) 3_655 . ?
Ni3 Se1 Ni3 82.37(15) . 25 ?
Ni2 Se1 Ni3 128.41(11) 3 25 ?
Ni2 Se1 Ni3 128.41(11) 1_545 25 ?
Ni2 Se1 Ni3 63.24(12) 3_655 25 ?
Ni2 Se1 Ni3 63.24(12) . 25 ?
Ni3 Se1 Ni3 82.37(15) . 25_445 ?
Ni2 Se1 Ni3 63.24(12) 3 25_445 ?
Ni2 Se1 Ni3 63.24(12) 1_545 25_445 ?
Ni2 Se1 Ni3 128.41(11) 3_655 25_445 ?
Ni2 Se1 Ni3 128.41(11) . 25_445 ?
Ni3 Se1 Ni3 164.7(3) 25 25_445 ?
Ni3 Se1 Ni3 82.37(15) . 25_545 ?
Ni2 Se1 Ni3 128.41(11) 3 25_545 ?
Ni2 Se1 Ni3 63.24(12) 1_545 25_545 ?
Ni2 Se1 Ni3 63.24(12) 3_655 25_545 ?
Ni2 Se1 Ni3 128.41(11) . 25_545 ?
Ni3 Se1 Ni3 88.99(4) 25 25_545 ?
Ni3 Se1 Ni3 88.99(4) 25_445 25_545 ?
Ni3 Se1 Ni3 82.37(15) . 25_455 ?
Ni2 Se1 Ni3 63.24(12) 3 25_455 ?
Ni2 Se1 Ni3 128.41(11) 1_545 25_455 ?
Ni2 Se1 Ni3 128.41(11) 3_655 25_455 ?
Ni2 Se1 Ni3 63.24(12) . 25_455 ?
Ni3 Se1 Ni3 88.99(4) 25 25_455 ?
Ni3 Se1 Ni3 88.99(4) 25_445 25_455 ?
Ni3 Se1 Ni3 164.7(3) 25_545 25_455 ?
Ni2 Ge1 Ni2 60.86(2) 19 17_565 ?
Ni2 Ge1 Ni2 180.00(3) 19 3_665 ?
Ni2 Ge1 Ni2 119.14(2) 17_565 3_665 ?
Ni2 Ge1 Ni2 119.14(2) 19 1_655 ?
Ni2 Ge1 Ni2 180.00(3) 17_565 1_655 ?
Ni2 Ge1 Ni2 60.86(2) 3_665 1_655 ?
Ni2 Ge1 Ni2 91.50(4) 19 19_565 ?
Ni2 Ge1 Ni2 60.86(2) 17_565 19_565 ?
Ni2 Ge1 Ni2 88.50(4) 3_665 19_565 ?
Ni2 Ge1 Ni2 119.14(2) 1_655 19_565 ?
Ni2 Ge1 Ni2 60.86(2) 19 17_665 ?
Ni2 Ge1 Ni2 91.50(4) 17_565 17_665 ?
Ni2 Ge1 Ni2 119.14(2) 3_665 17_665 ?
Ni2 Ge1 Ni2 88.50(4) 1_655 17_665 ?
Ni2 Ge1 Ni2 60.86(2) 19_565 17_665 ?
Ni2 Ge1 Ni2 88.50(4) 19 3_655 ?
Ni2 Ge1 Ni2 119.14(2) 17_565 3_655 ?
Ni2 Ge1 Ni2 91.50(4) 3_665 3_655 ?
Ni2 Ge1 Ni2 60.86(2) 1_655 3_655 ?
Ni2 Ge1 Ni2 180.00(3) 19_565 3_655 ?
Ni2 Ge1 Ni2 119.14(2) 17_665 3_655 ?
Ni2 Ge1 Ni2 119.14(2) 19 . ?
Ni2 Ge1 Ni2 88.50(4) 17_565 . ?
Ni2 Ge1 Ni2 60.86(2) 3_665 . ?
Ni2 Ge1 Ni2 91.50(4) 1_655 . ?
Ni2 Ge1 Ni2 119.14(2) 19_565 . ?
Ni2 Ge1 Ni2 180.00(3) 17_665 . ?
Ni2 Ge1 Ni2 60.86(2) 3_655 . ?
Ni2 Ge1 Ni1 120.431(10) 19 1_665 ?
Ni2 Ge1 Ni1 120.431(10) 17_565 1_665 ?
Ni2 Ge1 Ni1 59.569(10) 3_665 1_665 ?
Ni2 Ge1 Ni1 59.569(10) 1_655 1_665 ?
Ni2 Ge1 Ni1 59.569(10) 19_565 1_665 ?
Ni2 Ge1 Ni1 59.569(10) 17_665 1_665 ?
Ni2 Ge1 Ni1 120.431(10) 3_655 1_665 ?
Ni2 Ge1 Ni1 120.431(10) . 1_665 ?
Ni2 Ge1 Ni1 59.569(10) 19 . ?
Ni2 Ge1 Ni1 59.569(10) 17_565 . ?
Ni2 Ge1 Ni1 120.431(10) 3_665 . ?
Ni2 Ge1 Ni1 120.431(10) 1_655 . ?
Ni2 Ge1 Ni1 120.431(10) 19_565 . ?
Ni2 Ge1 Ni1 120.431(10) 17_665 . ?
Ni2 Ge1 Ni1 59.569(10) 3_655 . ?
Ni2 Ge1 Ni1 59.569(10) . . ?
Ni1 Ge1 Ni1 180.0 1_665 . ?
Ni2 Ge1 Ni1 120.431(10) 19 1_565 ?
Ni2 Ge1 Ni1 59.569(10) 17_565 1_565 ?
Ni2 Ge1 Ni1 59.569(10) 3_665 1_565 ?
Ni2 Ge1 Ni1 120.431(10) 1_655 1_565 ?
Ni2 Ge1 Ni1 59.569(10) 19_565 1_565 ?
Ni2 Ge1 Ni1 120.431(10) 17_665 1_565 ?
Ni2 Ge1 Ni1 120.431(10) 3_655 1_565 ?
Ni2 Ge1 Ni1 59.569(10) . 1_565 ?
Ni1 Ge1 Ni1 90.0 1_665 1_565 ?
Ni1 Ge1 Ni1 90.0 . 1_565 ?
Ni2 Ge1 Ni1 59.569(10) 19 1_655 ?
Ni2 Ge1 Ni1 120.431(10) 17_565 1_655 ?
Ni2 Ge1 Ni1 120.431(10) 3_665 1_655 ?
Ni2 Ge1 Ni1 59.569(10) 1_655 1_655 ?
Ni2 Ge1 Ni1 120.431(10) 19_565 1_655 ?
Ni2 Ge1 Ni1 59.569(10) 17_665 1_655 ?
Ni2 Ge1 Ni1 59.569(10) 3_655 1_655 ?
Ni2 Ge1 Ni1 120.431(10) . 1_655 ?
Ni1 Ge1 Ni1 90.0 1_665 1_655 ?
Ni1 Ge1 Ni1 90.0 . 1_655 ?
Ni1 Ge1 Ni1 180.0 1_565 1_655 ?
Ni2 Ni1 Ni2 60.86(2) 19_455 17 ?
Ni2 Ni1 Ni2 180.00(3) 19_455 3_655 ?
Ni2 Ni1 Ni2 119.14(2) 17 3_655 ?
Ni2 Ni1 Ni2 119.14(2) 19_455 . ?
Ni2 Ni1 Ni2 180.00(3) 17 . ?
Ni2 Ni1 Ni2 60.86(2) 3_655 . ?
Ni2 Ni1 Ni2 91.50(4) 19_455 19 ?
Ni2 Ni1 Ni2 60.86(2) 17 19 ?
Ni2 Ni1 Ni2 88.50(4) 3_655 19 ?
Ni2 Ni1 Ni2 119.14(2) . 19 ?
Ni2 Ni1 Ni2 60.86(2) 19_455 17_565 ?
Ni2 Ni1 Ni2 91.50(4) 17 17_565 ?
Ni2 Ni1 Ni2 119.14(2) 3_655 17_565 ?
Ni2 Ni1 Ni2 88.50(4) . 17_565 ?
Ni2 Ni1 Ni2 60.86(2) 19 17_565 ?
Ni2 Ni1 Ni2 88.50(4) 19_455 3 ?
Ni2 Ni1 Ni2 119.14(2) 17 3 ?
Ni2 Ni1 Ni2 91.50(4) 3_655 3 ?
Ni2 Ni1 Ni2 60.86(2) . 3 ?
Ni2 Ni1 Ni2 180.00(3) 19 3 ?
Ni2 Ni1 Ni2 119.14(2) 17_565 3 ?
Ni2 Ni1 Ni2 119.14(2) 19_455 1_545 ?
Ni2 Ni1 Ni2 88.50(4) 17 1_545 ?
Ni2 Ni1 Ni2 60.86(2) 3_655 1_545 ?
Ni2 Ni1 Ni2 91.50(4) . 1_545 ?
Ni2 Ni1 Ni2 119.14(2) 19 1_545 ?
Ni2 Ni1 Ni2 180.00(3) 17_565 1_545 ?
Ni2 Ni1 Ni2 60.86(2) 3 1_545 ?
Ni2 Ni1 Ge1 120.431(10) 19_455 . ?
Ni2 Ni1 Ge1 120.431(10) 17 . ?
Ni2 Ni1 Ge1 59.569(10) 3_655 . ?
Ni2 Ni1 Ge1 59.569(10) . . ?
Ni2 Ni1 Ge1 59.569(10) 19 . ?
Ni2 Ni1 Ge1 59.569(10) 17_565 . ?
Ni2 Ni1 Ge1 120.431(10) 3 . ?
Ni2 Ni1 Ge1 120.431(10) 1_545 . ?
Ni2 Ni1 Ge1 59.569(10) 19_455 1_445 ?
Ni2 Ni1 Ge1 59.569(10) 17 1_445 ?
Ni2 Ni1 Ge1 120.431(10) 3_655 1_445 ?
Ni2 Ni1 Ge1 120.431(10) . 1_445 ?
Ni2 Ni1 Ge1 120.431(10) 19 1_445 ?
Ni2 Ni1 Ge1 120.431(10) 17_565 1_445 ?
Ni2 Ni1 Ge1 59.569(10) 3 1_445 ?
Ni2 Ni1 Ge1 59.569(10) 1_545 1_445 ?
Ge1 Ni1 Ge1 180.0 . 1_445 ?
Ni2 Ni1 Ge1 59.569(10) 19_455 1_455 ?
Ni2 Ni1 Ge1 120.431(10) 17 1_455 ?
Ni2 Ni1 Ge1 120.431(10) 3_655 1_455 ?
Ni2 Ni1 Ge1 59.569(10) . 1_455 ?
Ni2 Ni1 Ge1 120.431(10) 19 1_455 ?
Ni2 Ni1 Ge1 59.569(10) 17_565 1_455 ?
Ni2 Ni1 Ge1 59.569(10) 3 1_455 ?
Ni2 Ni1 Ge1 120.431(10) 1_545 1_455 ?
Ge1 Ni1 Ge1 90.0 . 1_455 ?
Ge1 Ni1 Ge1 90.0 1_445 1_455 ?
Ni2 Ni1 Ge1 120.431(10) 19_455 1_545 ?
Ni2 Ni1 Ge1 59.569(10) 17 1_545 ?
Ni2 Ni1 Ge1 59.569(10) 3_655 1_545 ?
Ni2 Ni1 Ge1 120.431(10) . 1_545 ?
Ni2 Ni1 Ge1 59.569(10) 19 1_545 ?
Ni2 Ni1 Ge1 120.431(10) 17_565 1_545 ?
Ni2 Ni1 Ge1 120.431(10) 3 1_545 ?
Ni2 Ni1 Ge1 59.569(10) 1_545 1_545 ?
Ge1 Ni1 Ge1 90.0 . 1_545 ?
Ge1 Ni1 Ge1 90.0 1_445 1_545 ?
Ge1 Ni1 Ge1 180.0 1_455 1_545 ?
Se1 Ni2 Se1 99.71(5) 1_565 . ?
Se1 Ni2 Ge1 116.735(12) 1_565 1_455 ?
Se1 Ni2 Ge1 116.735(12) . 1_455 ?
Se1 Ni2 Ni1 175.89(4) 1_565 . ?
Se1 Ni2 Ni1 84.39(2) . . ?
Ge1 Ni2 Ni1 60.86(2) 1_455 . ?
Se1 Ni2 Ni1 84.39(2) 1_565 1_565 ?
Se1 Ni2 Ni1 175.89(4) . 1_565 ?
Ge1 Ni2 Ni1 60.86(2) 1_455 1_565 ?
Ni1 Ni2 Ni1 91.50(4) . 1_565 ?
Se1 Ni2 Ge1 116.735(12) 1_565 . ?
Se1 Ni2 Ge1 116.735(12) . . ?
Ge1 Ni2 Ge1 91.50(4) 1_455 . ?
Ni1 Ni2 Ge1 60.86(2) . . ?
Ni1 Ni2 Ge1 60.86(2) 1_565 . ?
Se1 Ni2 Ni2 57.280(12) 1_565 3_665 ?
Se1 Ni2 Ni2 122.720(12) . 3_665 ?
Ge1 Ni2 Ni2 120.431(10) 1_455 3_665 ?
Ni1 Ni2 Ni2 120.431(10) . 3_665 ?
Ni1 Ni2 Ni2 59.569(10) 1_565 3_665 ?
Ge1 Ni2 Ni2 59.569(10) . 3_665 ?
Se1 Ni2 Ni2 122.720(12) 1_565 3 ?
Se1 Ni2 Ni2 57.280(12) . 3 ?
Ge1 Ni2 Ni2 59.569(10) 1_455 3 ?
Ni1 Ni2 Ni2 59.569(10) . 3 ?
Ni1 Ni2 Ni2 120.431(10) 1_565 3 ?
Ge1 Ni2 Ni2 120.431(10) . 3 ?
Ni2 Ni2 Ni2 180.00(9) 3_665 3 ?
Se1 Ni2 Ni2 122.720(12) 1_565 3_655 ?
Se1 Ni2 Ni2 57.280(12) . 3_655 ?
Ge1 Ni2 Ni2 120.431(10) 1_455 3_655 ?
Ni1 Ni2 Ni2 59.569(10) . 3_655 ?
Ni1 Ni2 Ni2 120.431(10) 1_565 3_655 ?
Ge1 Ni2 Ni2 59.569(10) . 3_655 ?
Ni2 Ni2 Ni2 90.0 3_665 3_655 ?
Ni2 Ni2 Ni2 90.0 3 3_655 ?
Se1 Ni2 Ni2 57.280(12) 1_565 3_565 ?
Se1 Ni2 Ni2 122.720(12) . 3_565 ?
Ge1 Ni2 Ni2 59.569(10) 1_455 3_565 ?
Ni1 Ni2 Ni2 120.431(10) . 3_565 ?
Ni1 Ni2 Ni2 59.569(10) 1_565 3_565 ?
Ge1 Ni2 Ni2 120.431(10) . 3_565 ?
Ni2 Ni2 Ni2 90.0 3_665 3_565 ?
Ni2 Ni2 Ni2 90.0 3 3_565 ?
Ni2 Ni2 Ni2 180.00(9) 3_655 3_565 ?
Se1 Ni2 Ni3 62.41(5) 1_565 25 ?
Se1 Ni2 Ni3 62.41(5) . 25 ?
Ge1 Ni2 Ni3 178.33(10) 1_455 25 ?
Ni1 Ni2 Ni3 120.09(6) . 25 ?
Ni1 Ni2 Ni3 120.09(6) 1_565 25 ?
Ge1 Ni2 Ni3 90.17(10) . 25 ?
Ni2 Ni2 Ni3 60.54(6) 3_665 25 ?
Ni2 Ni2 Ni3 119.46(6) 3 25 ?
Ni2 Ni2 Ni3 60.54(6) 3_655 25 ?
Ni2 Ni2 Ni3 119.46(6) 3_565 25 ?
Se1 Ni2 Ni3 62.41(5) 1_565 25_455 ?
Se1 Ni2 Ni3 62.41(5) . 25_455 ?
Ge1 Ni2 Ni3 90.17(10) 1_455 25_455 ?
Ni1 Ni2 Ni3 120.09(6) . 25_455 ?
Ni1 Ni2 Ni3 120.09(6) 1_565 25_455 ?
Ge1 Ni2 Ni3 178.33(10) . 25_455 ?
Ni2 Ni2 Ni3 119.46(6) 3_665 25_455 ?
Ni2 Ni2 Ni3 60.54(6) 3 25_455 ?
Ni2 Ni2 Ni3 119.46(6) 3_655 25_455 ?
Ni2 Ni2 Ni3 60.54(6) 3_565 25_455 ?
Ni3 Ni2 Ni3 88.2(2) 25 25_455 ?
Se1 Ni3 Se1 97.63(15) . 25 ?
Se1 Ni3 Se1 97.63(15) . 25_445 ?
Se1 Ni3 Se1 164.7(3) 25 25_445 ?
Se1 Ni3 Se1 97.63(15) . 25_545 ?
Se1 Ni3 Se1 88.99(4) 25 25_545 ?
Se1 Ni3 Se1 88.99(4) 25_445 25_545 ?
Se1 Ni3 Se1 97.63(15) . 25_455 ?
Se1 Ni3 Se1 88.99(4) 25 25_455 ?
Se1 Ni3 Se1 88.99(4) 25_445 25_455 ?
Se1 Ni3 Se1 164.7(3) 25_545 25_455 ?
Se1 Ni3 Ni2 135.92(10) . 27_455 ?
Se1 Ni3 Ni2 54.35(7) 25 27_455 ?
Se1 Ni3 Ni2 113.09(19) 25_445 27_455 ?
Se1 Ni3 Ni2 113.09(19) 25_545 27_455 ?
Se1 Ni3 Ni2 54.35(7) 25_455 27_455 ?
Se1 Ni3 Ni2 135.92(10) . 25 ?
Se1 Ni3 Ni2 54.35(7) 25 25 ?
Se1 Ni3 Ni2 113.09(19) 25_445 25 ?
Se1 Ni3 Ni2 54.35(7) 25_545 25 ?
Se1 Ni3 Ni2 113.09(19) 25_455 25 ?
Ni2 Ni3 Ni2 58.93(12) 27_455 25 ?
Se1 Ni3 Ni2 135.92(10) . 25_455 ?
Se1 Ni3 Ni2 113.09(19) 25 25_455 ?
Se1 Ni3 Ni2 54.35(7) 25_445 25_455 ?
Se1 Ni3 Ni2 113.09(19) 25_545 25_455 ?
Se1 Ni3 Ni2 54.35(7) 25_455 25_455 ?
Ni2 Ni3 Ni2 58.93(12) 27_455 25_455 ?
Ni2 Ni3 Ni2 88.2(2) 25 25_455 ?
Se1 Ni3 Ni2 135.92(10) . 27_445 ?
Se1 Ni3 Ni2 113.09(19) 25 27_445 ?
Se1 Ni3 Ni2 54.35(7) 25_445 27_445 ?
Se1 Ni3 Ni2 54.35(7) 25_545 27_445 ?
Se1 Ni3 Ni2 113.09(19) 25_455 27_445 ?
Ni2 Ni3 Ni2 88.2(2) 27_455 27_445 ?
Ni2 Ni3 Ni2 58.93(12) 25 27_445 ?
Ni2 Ni3 Ni2 58.93(12) 25_455 27_445 ?
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
Se1 Ni3 2.234(7) . ?
Se1 Ni2 2.3623(8) 3 ?
Se1 Ni2 2.3623(8) 1_545 ?
Se1 Ni2 2.3623(8) 3_655 ?
Se1 Ni2 2.3623(8) . ?
Se1 Ni3 2.5767(9) 25 ?
Se1 Ni3 2.5767(9) 25_445 ?
Se1 Ni3 2.5767(9) 25_545 ?
Se1 Ni3 2.5767(9) 25_455 ?
Ge1 Ni2 2.5211(8) 19 ?
Ge1 Ni2 2.5211(8) 17_565 ?
Ge1 Ni2 2.5211(8) 3_665 ?
Ge1 Ni2 2.5211(8) 1_655 ?
Ge1 Ni2 2.5211(8) 19_565 ?
Ge1 Ni2 2.5211(8) 17_665 ?
Ge1 Ni2 2.5211(8) 3_655 ?
Ge1 Ni2 2.5211(8) . ?
Ge1 Ni1 2.5539(3) 1_665 ?
Ge1 Ni1 2.5539(3) . ?
Ge1 Ni1 2.5539(3) 1_565 ?
Ge1 Ni1 2.5539(3) 1_655 ?
Ni1 Ni2 2.5211(8) 19_455 ?
Ni1 Ni2 2.5211(8) 17 ?
Ni1 Ni2 2.5211(8) 3_655 ?
Ni1 Ni2 2.5211(8) . ?
Ni1 Ni2 2.5211(8) 19 ?
Ni1 Ni2 2.5211(8) 17_565 ?
Ni1 Ni2 2.5211(8) 3 ?
Ni1 Ni2 2.5211(8) 1_545 ?
Ni1 Ge1 2.5539(3) 1_445 ?
Ni1 Ge1 2.5539(3) 1_455 ?
Ni1 Ge1 2.5539(3) 1_545 ?
Ni2 Se1 2.3623(8) 1_565 ?
Ni2 Ge1 2.5211(8) 1_455 ?
Ni2 Ni1 2.5211(8) 1_565 ?
Ni2 Ni2 2.5539(3) 3_665 ?
Ni2 Ni2 2.5539(3) 3 ?
Ni2 Ni2 2.5539(3) 3_655 ?
Ni2 Ni2 2.5539(3) 3_565 ?
Ni2 Ni3 2.596(5) 25 ?
Ni2 Ni3 2.596(5) 25_455 ?
Ni3 Se1 2.5767(9) 25 ?
Ni3 Se1 2.5767(9) 25_445 ?
Ni3 Se1 2.5767(9) 25_545 ?
Ni3 Se1 2.5767(9) 25_455 ?
Ni3 Ni2 2.596(5) 27_455 ?
Ni3 Ni2 2.596(5) 25 ?
Ni3 Ni2 2.596(5) 25_455 ?
Ni3 Ni2 2.596(5) 27_445 ?
