#------------------------------------------------------------------------------
#$Date: 2023-07-06 20:16:15 +0200 (Thu 06 de Jul de 2023) $
#$Revision: 285045 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/21/2312111.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312111
loop_
_publ_author_name
'Nytka, Vitalii'
'Kordan, Vasyl'
'Stetskiv, Andrij'
'Pavlyuk, Volodymyr'
_publ_section_title
;
 Tb₂₋ₓNdₓZn17-yNiy (x =
 0.5, y = 4.83): a new intermetallic with a maximum disordered
 structure and its hydrogen storage properties.
;
_journal_coeditor_code           YP3229
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              257
_journal_page_last               262
_journal_paper_doi               10.1107/S2053229623004369
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'Tb1.51 Nd0.51 Zn12.17 Ni4.83'
_chemical_formula_sum            'Nd0.51 Ni4.83 Tb1.51 Zn12.17'
_chemical_formula_weight         1389.69
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.0637(5)
_cell_length_b                   9.0637(5)
_cell_length_c                   13.2319(10)
_cell_measurement_reflns_used    2378
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.436
_cell_measurement_theta_min      3.017
_cell_volume                     941.38(10)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1616
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2378
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.436
_diffrn_reflns_theta_min         3.017
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    40.109
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    7.354
_exptl_crystal_density_meas      7.34(3)
_exptl_crystal_density_method    volumetric
_exptl_crystal_description       plate
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.227
_refine_diff_density_min         -2.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0421P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                176
_reflns_number_total             285
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yp3229sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2312111.cif.'
_cod_original_cell_volume        941.38(13)
_cod_database_code               2312111
_cod_database_fobs_code          2312111
_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb Tb1 0.0000 0.0000 0.33629(16) 0.0100(5) Uani d 0.7522 . .
Nd Nd1 0.0000 0.0000 0.33629(16) 0.0100(5) Uani d 0.2478 . .
Ni Ni2 0.0000 0.0000 0.1031(4) 0.0105(11) Uani d 0.851 . .
Zn Zn2 0.0000 0.0000 0.1031(4) 0.0105(11) Uani d 0.149 . .
Ni Ni3 0.5000 0.0000 0.5000 0.0105(8) Uani d 0.8741 . .
Zn Zn3 0.5000 0.0000 0.5000 0.0105(8) Uani d 0.1259 . .
Ni Ni4 0.2964(3) 0.0000 0.0000 0.0156(8) Uani d 0.0292 . .
Zn Zn4 0.2964(3) 0.0000 0.0000 0.0156(8) Uani d 0.9708 . .
Ni Ni5 0.49940(18) 0.50060(18) 0.1518(2) 0.0149(7) Uani d 0.0545 . .
Zn Zn5 0.49940(18) 0.50060(18) 0.1518(2) 0.0149(7) Uani d 0.9455 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ni2 Tb1 Zn4 . 27_445 89.30(4) ?
Ni2 Tb1 Zn4 . 9 89.30(4) ?
Zn4 Tb1 Zn4 27_445 9 70.39(8) ?
Ni2 Tb1 Ni4 . 27_445 89.30(4) ?
Zn4 Tb1 Ni4 27_445 27_445 0.0 ?
Zn4 Tb1 Ni4 9 27_445 70.4 ?
Ni2 Tb1 Ni4 . 9 89.30(4) ?
Zn4 Tb1 Ni4 27_445 9 70.4 ?
Zn4 Tb1 Ni4 9 9 0.0 ?
Ni4 Tb1 Ni4 27_445 9 70.39(8) ?
Ni2 Tb1 Zn4 . 8_445 89.30(4) ?
Zn4 Tb1 Zn4 27_445 8_445 49.60(8) ?
Zn4 Tb1 Zn4 9 8_445 119.986(2) ?
Ni4 Tb1 Zn4 27_445 8_445 49.60(8) ?
Ni4 Tb1 Zn4 9 8_445 119.986(2) ?
Ni2 Tb1 Ni4 . 8_445 89.30(4) ?
Zn4 Tb1 Ni4 27_445 8_445 49.6 ?
Zn4 Tb1 Ni4 9 8_445 120.0 ?
Ni4 Tb1 Ni4 27_445 8_445 49.60(8) ?
Ni4 Tb1 Ni4 9 8_445 119.986(2) ?
Zn4 Tb1 Ni4 8_445 8_445 0.0 ?
Ni2 Tb1 Zn4 . 25 89.30(4) ?
Zn4 Tb1 Zn4 27_445 25 119.986(2) ?
Zn4 Tb1 Zn4 9 25 49.60(8) ?
Ni4 Tb1 Zn4 27_445 25 119.986(2) ?
Ni4 Tb1 Zn4 9 25 49.60(8) ?
Zn4 Tb1 Zn4 8_445 25 169.51(8) ?
Ni4 Tb1 Zn4 8_445 25 169.51(8) ?
Ni2 Tb1 Ni4 . 25 89.30(4) ?
Zn4 Tb1 Ni4 27_445 25 120.0 ?
Zn4 Tb1 Ni4 9 25 49.6 ?
Ni4 Tb1 Ni4 27_445 25 119.986(2) ?
Ni4 Tb1 Ni4 9 25 49.60(8) ?
Zn4 Tb1 Ni4 8_445 25 169.5 ?
Ni4 Tb1 Ni4 8_445 25 169.51(8) ?
Zn4 Tb1 Ni4 25 25 0.0 ?
Ni2 Tb1 Zn4 . 26_455 89.30(4) ?
Zn4 Tb1 Zn4 27_445 26_455 119.985(2) ?
Zn4 Tb1 Zn4 9 26_455 169.51(8) ?
Ni4 Tb1 Zn4 27_445 26_455 119.985(2) ?
Ni4 Tb1 Zn4 9 26_455 169.51(8) ?
Zn4 Tb1 Zn4 8_445 26_455 70.39(8) ?
Ni4 Tb1 Zn4 8_445 26_455 70.39(8) ?
Zn4 Tb1 Zn4 25 26_455 119.984(2) ?
Ni4 Tb1 Zn4 25 26_455 119.984(2) ?
Ni2 Tb1 Ni4 . 26_455 89.30(4) ?
Zn4 Tb1 Ni4 27_445 26_455 120.0 ?
Zn4 Tb1 Ni4 9 26_455 169.5 ?
Ni4 Tb1 Ni4 27_445 26_455 119.985(2) ?
Ni4 Tb1 Ni4 9 26_455 169.51(8) ?
Zn4 Tb1 Ni4 8_445 26_455 70.4 ?
Ni4 Tb1 Ni4 8_445 26_455 70.39(8) ?
Zn4 Tb1 Ni4 25 26_455 120.0 ?
Ni4 Tb1 Ni4 25 26_455 119.984(2) ?
Zn4 Tb1 Ni4 26_455 26_455 0.0 ?
Zn2 Ni2 Ni2 19 19 0.0 ?
Zn2 Ni2 Zn3 19 15_554 107.82(10) ?
Ni2 Ni2 Zn3 19 15_554 107.82(10) ?
Zn2 Ni2 Ni3 19 15_554 107.82(10) ?
Ni2 Ni2 Ni3 19 15_554 107.82(10) ?
Zn3 Ni2 Ni3 15_554 15_554 0.0 ?
Zn2 Ni2 Zn3 19 14_544 107.82(10) ?
Ni2 Ni2 Zn3 19 14_544 107.82(10) ?
Zn3 Ni2 Zn3 15_554 14_544 111.07(9) ?
Ni3 Ni2 Zn3 15_554 14_544 111.07(9) ?
Zn2 Ni2 Ni3 19 14_544 107.82(10) ?
Ni2 Ni2 Ni3 19 14_544 107.82(10) ?
Zn3 Ni2 Ni3 15_554 14_544 111.1 ?
Ni3 Ni2 Ni3 15_554 14_544 111.07(9) ?
Zn3 Ni2 Ni3 14_544 14_544 0.0 ?
Zn2 Ni2 Zn3 19 13_444 107.82(10) ?
Ni2 Ni2 Zn3 19 13_444 107.82(10) ?
Zn3 Ni2 Zn3 15_554 13_444 111.07(9) ?
Ni3 Ni2 Zn3 15_554 13_444 111.07(9) ?
Zn3 Ni2 Zn3 14_544 13_444 111.07(9) ?
Ni3 Ni2 Zn3 14_544 13_444 111.07(9) ?
Zn2 Ni2 Ni3 19 13_444 107.82(10) ?
Ni2 Ni2 Ni3 19 13_444 107.82(10) ?
Zn3 Ni2 Ni3 15_554 13_444 111.1 ?
Ni3 Ni2 Ni3 15_554 13_444 111.07(9) ?
Zn3 Ni2 Ni3 14_544 13_444 111.1 ?
Ni3 Ni2 Ni3 14_544 13_444 111.07(9) ?
Zn3 Ni2 Ni3 13_444 13_444 0.0 ?
Zn2 Ni2 Zn5 19 25 111.57(12) ?
Ni2 Ni2 Zn5 19 25 111.57(12) ?
Zn3 Ni2 Zn5 15_554 25 140.6(2) ?
Ni3 Ni2 Zn5 15_554 25 140.6(2) ?
Zn3 Ni2 Zn5 14_544 25 56.28(4) ?
Ni3 Ni2 Zn5 14_544 25 56.28(4) ?
Zn3 Ni2 Zn5 13_444 25 56.28(4) ?
Ni3 Ni2 Zn5 13_444 25 56.28(4) ?
Zn2 Ni2 Ni5 19 25 111.57(12) ?
Ni2 Ni2 Ni5 19 25 111.57(12) ?
Zn3 Ni2 Ni5 15_554 25 140.6(2) ?
Ni3 Ni2 Ni5 15_554 25 140.6(2) ?
Zn3 Ni2 Ni5 14_544 25 56.28(4) ?
Ni3 Ni2 Ni5 14_544 25 56.28(4) ?
Zn3 Ni2 Ni5 13_444 25 56.28(4) ?
Ni3 Ni2 Ni5 13_444 25 56.28(4) ?
Zn5 Ni2 Ni5 25 25 0.0 ?
Zn2 Ni2 Zn5 19 26_455 111.57(12) ?
Ni2 Ni2 Zn5 19 26_455 111.57(12) ?
Zn3 Ni2 Zn5 15_554 26_455 56.28(4) ?
Ni3 Ni2 Zn5 15_554 26_455 56.28(4) ?
Zn3 Ni2 Zn5 14_544 26_455 56.28(4) ?
Ni3 Ni2 Zn5 14_544 26_455 56.28(4) ?
Zn3 Ni2 Zn5 13_444 26_455 140.6(2) ?
Ni3 Ni2 Zn5 13_444 26_455 140.6(2) ?
Zn5 Ni2 Zn5 25 26_455 107.29(13) ?
Ni5 Ni2 Zn5 25 26_455 107.29(13) ?
Zn2 Ni2 Ni5 19 26_455 111.57(12) ?
Ni2 Ni2 Ni5 19 26_455 111.57(12) ?
Zn3 Ni2 Ni5 15_554 26_455 56.28(4) ?
Ni3 Ni2 Ni5 15_554 26_455 56.28(4) ?
Zn3 Ni2 Ni5 14_544 26_455 56.28(4) ?
Ni3 Ni2 Ni5 14_544 26_455 56.28(4) ?
Zn3 Ni2 Ni5 13_444 26_455 140.6(2) ?
Ni3 Ni2 Ni5 13_444 26_455 140.6(2) ?
Zn5 Ni2 Ni5 25 26_455 107.3 ?
Ni5 Ni2 Ni5 25 26_455 107.29(13) ?
Zn5 Ni2 Ni5 26_455 26_455 0.0 ?
Zn4 Ni3 Zn4 26 14_545 180.0 ?
Zn4 Ni3 Ni4 26 26 0.0 ?
Zn4 Ni3 Ni4 14_545 26 180.0 ?
Zn4 Ni3 Ni4 26 14_545 180.0 ?
Zn4 Ni3 Ni4 14_545 14_545 0.0 ?
Ni4 Ni3 Ni4 26 14_545 180.0 ?
Zn4 Ni3 Zn4 26 33_545 117.75(6) ?
Zn4 Ni3 Zn4 14_545 33_545 62.25(6) ?
Ni4 Ni3 Zn4 26 33_545 117.75(6) ?
Ni4 Ni3 Zn4 14_545 33_545 62.25(6) ?
Zn4 Ni3 Zn4 26 9 62.25(6) ?
Zn4 Ni3 Zn4 14_545 9 117.75(6) ?
Ni4 Ni3 Zn4 26 9 62.25(6) ?
Ni4 Ni3 Zn4 14_545 9 117.75(6) ?
Zn4 Ni3 Zn4 33_545 9 180.0 ?
Zn4 Ni3 Ni4 26 33_545 117.7 ?
Zn4 Ni3 Ni4 14_545 33_545 62.3 ?
Ni4 Ni3 Ni4 26 33_545 117.75(6) ?
Ni4 Ni3 Ni4 14_545 33_545 62.25(6) ?
Zn4 Ni3 Ni4 33_545 33_545 0.0 ?
Zn4 Ni3 Ni4 9 33_545 180.0 ?
Zn4 Ni3 Ni4 26 9 62.3 ?
Zn4 Ni3 Ni4 14_545 9 117.7 ?
Ni4 Ni3 Ni4 26 9 62.25(6) ?
Ni4 Ni3 Ni4 14_545 9 117.75(6) ?
Zn4 Ni3 Ni4 33_545 9 180.0 ?
Zn4 Ni3 Ni4 9 9 0.0 ?
Ni4 Ni3 Ni4 33_545 9 180.0 ?
Zn4 Ni3 Zn5 26 33_545 117.10(8) ?
Zn4 Ni3 Zn5 14_545 33_545 62.90(8) ?
Ni4 Ni3 Zn5 26 33_545 117.10(8) ?
Ni4 Ni3 Zn5 14_545 33_545 62.90(8) ?
Zn4 Ni3 Zn5 33_545 33_545 116.04(6) ?
Zn4 Ni3 Zn5 9 33_545 63.96(6) ?
Ni4 Ni3 Zn5 33_545 33_545 116.04(6) ?
Ni4 Ni3 Zn5 9 33_545 63.96(6) ?
Zn4 Ni3 Zn5 26 9 62.90(8) ?
Zn4 Ni3 Zn5 14_545 9 117.10(8) ?
Ni4 Ni3 Zn5 26 9 62.90(8) ?
Ni4 Ni3 Zn5 14_545 9 117.10(8) ?
Zn4 Ni3 Zn5 33_545 9 63.96(6) ?
Zn4 Ni3 Zn5 9 9 116.04(6) ?
Ni4 Ni3 Zn5 33_545 9 63.96(6) ?
Ni4 Ni3 Zn5 9 9 116.04(6) ?
Zn5 Ni3 Zn5 33_545 9 180.0 ?
Zn4 Ni3 Ni5 26 33_545 117.10(8) ?
Zn4 Ni3 Ni5 14_545 33_545 62.90(8) ?
Ni4 Ni3 Ni5 26 33_545 117.10(8) ?
Ni4 Ni3 Ni5 14_545 33_545 62.90(8) ?
Zn4 Ni3 Ni5 33_545 33_545 116.04(6) ?
Zn4 Ni3 Ni5 9 33_545 63.96(6) ?
Ni4 Ni3 Ni5 33_545 33_545 116.04(6) ?
Ni4 Ni3 Ni5 9 33_545 63.96(6) ?
Zn5 Ni3 Ni5 33_545 33_545 0.0 ?
Zn5 Ni3 Ni5 9 33_545 180.0 ?
Zn4 Ni3 Ni5 26 9 62.90(8) ?
Zn4 Ni3 Ni5 14_545 9 117.10(8) ?
Ni4 Ni3 Ni5 26 9 62.90(8) ?
Ni4 Ni3 Ni5 14_545 9 117.10(8) ?
Zn4 Ni3 Ni5 33_545 9 63.96(6) ?
Zn4 Ni3 Ni5 9 9 116.04(6) ?
Ni4 Ni3 Ni5 33_545 9 63.96(6) ?
Ni4 Ni3 Ni5 9 9 116.04(6) ?
Zn5 Ni3 Ni5 33_545 9 180.0 ?
Zn5 Ni3 Ni5 9 9 0.0 ?
Ni5 Ni3 Ni5 33_545 9 180.0 ?
Zn3 Ni4 Ni3 14_544 14_544 0.0 ?
Zn3 Ni4 Zn3 14_544 9_554 161.38(12) ?
Ni3 Ni4 Zn3 14_544 9_554 161.38(12) ?
Zn3 Ni4 Ni3 14_544 9_554 161.4 ?
Ni3 Ni4 Ni3 14_544 9_554 161.38(12) ?
Zn3 Ni4 Ni3 9_554 9_554 0.0 ?
Zn3 Ni4 Zn4 14_544 20 110.80(4) ?
Ni3 Ni4 Zn4 14_544 20 110.80(4) ?
Zn3 Ni4 Zn4 9_554 20 58.87(3) ?
Ni3 Ni4 Zn4 9_554 20 58.87(3) ?
Zn3 Ni4 Ni4 14_544 20 110.80(4) ?
Ni3 Ni4 Ni4 14_544 20 110.80(4) ?
Zn3 Ni4 Ni4 9_554 20 58.87(3) ?
Ni3 Ni4 Ni4 9_554 20 58.87(3) ?
Zn4 Ni4 Ni4 20 20 0.0 ?
Zn3 Ni4 Zn4 14_544 21 58.87(3) ?
Ni3 Ni4 Zn4 14_544 21 58.87(3) ?
Zn3 Ni4 Zn4 9_554 21 110.80(4) ?
Ni3 Ni4 Zn4 9_554 21 110.80(4) ?
Zn4 Ni4 Zn4 20 21 120.0 ?
Ni4 Ni4 Zn4 20 21 120.0 ?
Zn3 Ni4 Ni4 14_544 21 58.87(3) ?
Ni3 Ni4 Ni4 14_544 21 58.87(3) ?
Zn3 Ni4 Ni4 9_554 21 110.80(4) ?
Ni3 Ni4 Ni4 9_554 21 110.80(4) ?
Zn4 Ni4 Ni4 20 21 120.0 ?
Ni4 Ni4 Ni4 20 21 120.0 ?
Zn4 Ni4 Ni4 21 21 0.0 ?
Zn3 Ni4 Zn5 14_544 2_655 59.09(5) ?
Ni3 Ni4 Zn5 14_544 2_655 59.09(5) ?
Zn3 Ni4 Zn5 9_554 2_655 137.11(9) ?
Ni3 Ni4 Zn5 9_554 2_655 137.11(9) ?
Zn4 Ni4 Zn5 20 2_655 109.59(6) ?
Ni4 Ni4 Zn5 20 2_655 109.59(6) ?
Zn4 Ni4 Zn5 21 2_655 109.96(6) ?
Ni4 Ni4 Zn5 21 2_655 109.96(6) ?
Zn3 Ni4 Ni5 14_544 2_655 59.09(5) ?
Ni3 Ni4 Ni5 14_544 2_655 59.09(5) ?
Zn3 Ni4 Ni5 9_554 2_655 137.11(9) ?
Ni3 Ni4 Ni5 9_554 2_655 137.11(9) ?
Zn4 Ni4 Ni5 20 2_655 109.59(6) ?
Ni4 Ni4 Ni5 20 2_655 109.59(6) ?
Zn4 Ni4 Ni5 21 2_655 109.96(6) ?
Ni4 Ni4 Ni5 21 2_655 109.96(6) ?
Zn5 Ni4 Ni5 2_655 2_655 0.0 ?
Zn3 Ni4 Zn5 14_544 20 137.11(9) ?
Ni3 Ni4 Zn5 14_544 20 137.11(9) ?
Zn3 Ni4 Zn5 9_554 20 59.09(5) ?
Ni3 Ni4 Zn5 9_554 20 59.09(5) ?
Zn4 Ni4 Zn5 20 20 109.96(6) ?
Ni4 Ni4 Zn5 20 20 109.96(6) ?
Zn4 Ni4 Zn5 21 20 109.59(6) ?
Ni4 Ni4 Zn5 21 20 109.59(6) ?
Zn5 Ni4 Zn5 2_655 20 94.84(11) ?
Ni5 Ni4 Zn5 2_655 20 94.84(11) ?
Zn3 Ni4 Ni5 14_544 20 137.11(9) ?
Ni3 Ni4 Ni5 14_544 20 137.11(9) ?
Zn3 Ni4 Ni5 9_554 20 59.09(5) ?
Ni3 Ni4 Ni5 9_554 20 59.09(5) ?
Zn4 Ni4 Ni5 20 20 109.96(6) ?
Ni4 Ni4 Ni5 20 20 109.96(6) ?
Zn4 Ni4 Ni5 21 20 109.59(6) ?
Ni4 Ni4 Ni5 21 20 109.59(6) ?
Zn5 Ni4 Ni5 2_655 20 94.8 ?
Ni5 Ni4 Ni5 2_655 20 94.84(11) ?
Zn5 Ni4 Ni5 20 20 0.0 ?
Zn3 Ni5 Ni3 13_554 13_554 0.0 ?
Zn3 Ni5 Zn3 13_554 14_544 119.09(11) ?
Ni3 Ni5 Zn3 13_554 14_544 119.09(11) ?
Zn3 Ni5 Ni3 13_554 14_544 119.1 ?
Ni3 Ni5 Ni3 13_554 14_544 119.09(11) ?
Zn3 Ni5 Ni3 14_544 14_544 0.0 ?
Zn3 Ni5 Zn5 13_554 27 59.90(5) ?
Ni3 Ni5 Zn5 13_554 27 59.90(5) ?
Zn3 Ni5 Zn5 14_544 27 167.10(17) ?
Ni3 Ni5 Zn5 14_544 27 167.10(17) ?
Zn3 Ni5 Ni5 13_554 27 59.90(5) ?
Ni3 Ni5 Ni5 13_554 27 59.90(5) ?
Zn3 Ni5 Ni5 14_544 27 167.10(17) ?
Ni3 Ni5 Ni5 14_544 27 167.10(17) ?
Zn5 Ni5 Ni5 27 27 0.0 ?
Zn3 Ni5 Zn5 13_554 26_455 167.10(17) ?
Ni3 Ni5 Zn5 13_554 26_455 167.10(17) ?
Zn3 Ni5 Zn5 14_544 26_455 59.90(5) ?
Ni3 Ni5 Zn5 14_544 26_455 59.90(5) ?
Zn5 Ni5 Zn5 27 26_455 117.80(6) ?
Ni5 Ni5 Zn5 27 26_455 117.80(6) ?
Zn3 Ni5 Ni5 13_554 26_455 167.10(17) ?
Ni3 Ni5 Ni5 13_554 26_455 167.10(17) ?
Zn3 Ni5 Ni5 14_544 26_455 59.90(5) ?
Ni3 Ni5 Ni5 14_544 26_455 59.90(5) ?
Zn5 Ni5 Ni5 27 26_455 117.8 ?
Ni5 Ni5 Ni5 27 26_455 117.80(6) ?
Zn5 Ni5 Ni5 26_455 26_455 0.0 ?
Zn3 Ni5 Zn4 13_554 21 129.55(11) ?
Ni3 Ni5 Zn4 13_554 21 129.55(11) ?
Zn3 Ni5 Zn4 14_544 21 58.01(4) ?
Ni3 Ni5 Zn4 14_544 21 58.01(4) ?
Zn5 Ni5 Zn4 27 21 133.72(14) ?
Ni5 Ni5 Zn4 27 21 133.72(14) ?
Zn5 Ni5 Zn4 26_455 21 62.12(9) ?
Ni5 Ni5 Zn4 26_455 21 62.12(9) ?
Zn3 Ni5 Ni4 13_554 21 129.55(11) ?
Ni3 Ni5 Ni4 13_554 21 129.55(11) ?
Zn3 Ni5 Ni4 14_544 21 58.01(4) ?
Ni3 Ni5 Ni4 14_544 21 58.01(4) ?
Zn5 Ni5 Ni4 27 21 133.72(14) ?
Ni5 Ni5 Ni4 27 21 133.72(14) ?
Zn5 Ni5 Ni4 26_455 21 62.12(9) ?
Ni5 Ni5 Ni4 26_455 21 62.12(9) ?
Zn4 Ni5 Ni4 21 21 0.0 ?
Zn3 Ni5 Zn4 13_554 3_665 58.01(4) ?
Ni3 Ni5 Zn4 13_554 3_665 58.01(4) ?
Zn3 Ni5 Zn4 14_544 3_665 129.55(11) ?
Ni3 Ni5 Zn4 14_544 3_665 129.55(11) ?
Zn5 Ni5 Zn4 27 3_665 62.12(9) ?
Ni5 Ni5 Zn4 27 3_665 62.12(9) ?
Zn5 Ni5 Zn4 26_455 3_665 133.72(14) ?
Ni5 Ni5 Zn4 26_455 3_665 133.72(14) ?
Zn4 Ni5 Zn4 21 3_665 85.16(11) ?
Ni4 Ni5 Zn4 21 3_665 85.16(11) ?
Zn3 Ni5 Ni4 13_554 3_665 58.01(4) ?
Ni3 Ni5 Ni4 13_554 3_665 58.01(4) ?
Zn3 Ni5 Ni4 14_544 3_665 129.55(11) ?
Ni3 Ni5 Ni4 14_544 3_665 129.55(11) ?
Zn5 Ni5 Ni4 27 3_665 62.12(9) ?
Ni5 Ni5 Ni4 27 3_665 62.12(9) ?
Zn5 Ni5 Ni4 26_455 3_665 133.72(14) ?
Ni5 Ni5 Ni4 26_455 3_665 133.72(14) ?
Zn4 Ni5 Ni4 21 3_665 85.2 ?
Ni4 Ni5 Ni4 21 3_665 85.16(11) ?
Zn4 Ni5 Ni4 3_665 3_665 0.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tb1 Ni2 . 3.085(5) ?
Tb1 Zn4 27_445 3.2020(16) ?
Tb1 Zn4 9 3.2020(16) ?
Tb1 Ni4 27_445 3.2020(16) ?
Tb1 Ni4 9 3.2020(16) ?
Tb1 Zn4 8_445 3.2021(16) ?
Tb1 Ni4 8_445 3.2021(16) ?
Tb1 Zn4 25 3.2021(16) ?
Tb1 Ni4 25 3.2021(16) ?
Tb1 Zn4 26_455 3.2021(16) ?
Tb1 Ni4 26_455 3.2021(16) ?
Ni2 Zn2 19 2.729(10) ?
Ni2 Ni2 19 2.729(10) ?
Ni2 Zn3 15_554 2.7482(16) ?
Ni2 Ni3 15_554 2.7482(16) ?
Ni2 Zn3 14_544 2.7483(16) ?
Ni2 Ni3 14_544 2.7483(16) ?
Ni2 Zn3 13_444 2.7483(16) ?
Ni2 Ni3 13_444 2.7483(16) ?
Ni2 Zn5 25 2.824(4) ?
Ni2 Ni5 25 2.824(4) ?
Ni2 Zn5 26_455 2.824(4) ?
Ni2 Ni5 26_455 2.824(4) ?
Ni3 Zn4 26 2.5984(5) ?
Ni3 Zn4 14_545 2.5984(5) ?
Ni3 Ni4 26 2.5984(5) ?
Ni3 Ni4 14_545 2.5984(5) ?
Ni3 Zn4 33_545 2.5984(5) ?
Ni3 Zn4 9 2.5984(5) ?
Ni3 Ni4 33_545 2.5984(5) ?
Ni3 Ni4 9 2.5984(5) ?
Ni3 Zn5 33_545 2.6285(14) ?
Ni3 Zn5 9 2.6285(14) ?
Ni3 Ni5 33_545 2.6285(14) ?
Ni3 Ni5 9 2.6285(14) ?
Ni4 Zn3 14_544 2.5984(5) ?
Ni4 Ni3 14_544 2.5984(5) ?
Ni4 Zn3 9_554 2.5984(5) ?
Ni4 Ni3 9_554 2.5984(5) ?
Ni4 Zn4 20 2.686(3) ?
Ni4 Ni4 20 2.686(3) ?
Ni4 Zn4 21 2.686(3) ?
Ni4 Ni4 21 2.686(3) ?
Ni4 Zn5 2_655 2.727(3) ?
Ni4 Ni5 2_655 2.727(3) ?
Ni4 Zn5 20 2.727(3) ?
Ni4 Ni5 20 2.727(3) ?
Ni5 Zn3 13_554 2.6286(14) ?
Ni5 Ni3 13_554 2.6286(14) ?
Ni5 Zn3 14_544 2.6286(14) ?
Ni5 Ni3 14_544 2.6286(14) ?
Ni5 Zn5 27 2.637(3) ?
Ni5 Ni5 27 2.637(3) ?
Ni5 Zn5 26_455 2.637(3) ?
Ni5 Ni5 26_455 2.637(3) ?
Ni5 Zn4 21 2.727(3) ?
Ni5 Ni4 21 2.727(3) ?
Ni5 Zn4 3_665 2.727(3) ?
Ni5 Ni4 3_665 2.727(3) ?
