#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/29/8102972.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_8102972
loop_
_publ_author_name
'Deiseroth, Hans-Jörg'
'Spirovski, Filip'
'Reiner, Christof'
'Schlosser, Marc'
_publ_section_title
;
Crystal structure of trinickel tin ditelluride, Ni₃₋ₓSnTe₂ (x 
= 0.13)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              169
_journal_page_last               170
_journal_volume                  222
_journal_year                    2007
_chemical_formula_sum            'Ni3 Sn Te2'
_chemical_formula_weight         550.02
_chemical_name_systematic
;
trinickel tin ditelluride
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   3.9965(4)
_cell_length_b                   3.9965(4)
_cell_length_c                   15.820(2)
_cell_measurement_reflns_used    2963
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.45
_cell_measurement_theta_min      5.1
_cell_volume                     218.82(4)
_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 0.915
_diffrn_measured_fraction_theta_max 0.915
_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  0.1152
_diffrn_reflns_av_sigmaI/netI    0.0432
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2581
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         5.16
_exptl_absorpt_coefficient_mu    31.203
_exptl_absorpt_correction_T_max  0.3681
_exptl_absorpt_correction_T_min  0.0062
_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 [2].
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.109
_refine_diff_density_min         -2.235
_refine_diff_density_rms         0.553
_refine_ls_extinction_coef       0.025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.268
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0253P)²+0.5964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                148
_reflns_number_total             175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409922.cff
_cod_data_source_block           Ni3SnTe2
_cod_original_sg_symbol_H-M      P6(3)/mmc
_cod_database_code               8102972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
Te Te 0.6667 0.3333 0.58727(3) 0.0090(4) Uani 1 4 f d S . .
Sn Sn 0.3333 0.6667 0.7500 0.0189(5) Uani 1.007(4) 2 d d SP . .
Ni1 Ni 0.0000 0.0000 0.66501(5) 0.0104(5) Uani 0.973(5) 4 e d SP . .
Ni2 Ni 0.6667 0.3333 0.7500 0.0071(14) Uani 0.264(8) 2 c d SP . .
Ni3 Ni 0.0000 0.0000 0.5000 0.0127(8) Uani 0.657(8) 2 a 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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
Ni2 Te Ni1 61.94(2) . 1_655 ?
Ni2 Te Ni1 61.94(2) . 1_665 ?
Ni1 Te Ni1 99.68(3) 1_655 1_665 ?
Ni2 Te Ni1 61.94(2) . . ?
Ni1 Te Ni1 99.68(3) 1_655 . ?
Ni1 Te Ni1 99.68(3) 1_665 . ?
Ni2 Te Ni3 120.894(11) . 1_655 ?
Ni1 Te Ni3 58.952(18) 1_655 1_655 ?
Ni1 Te Ni3 128.327(6) 1_665 1_655 ?
Ni1 Te Ni3 128.327(6) . 1_655 ?
Ni2 Te Ni3 120.894(11) . . ?
Ni1 Te Ni3 128.327(6) 1_655 . ?
Ni1 Te Ni3 128.327(6) 1_665 . ?
Ni1 Te Ni3 58.952(18) . . ?
Ni3 Te Ni3 96.001(14) 1_655 . ?
Ni2 Te Ni3 120.894(11) . 1_665 ?
Ni1 Te Ni3 128.327(6) 1_655 1_665 ?
Ni1 Te Ni3 58.952(18) 1_665 1_665 ?
Ni1 Te Ni3 128.327(6) . 1_665 ?
Ni3 Te Ni3 96.001(14) 1_655 1_665 ?
Ni3 Te Ni3 96.001(14) . 1_665 ?
Ni2 Sn Ni2 120.0 1_565 1_455 ?
Ni2 Sn Ni2 120.0 1_565 . ?
Ni2 Sn Ni2 120.0 1_455 . ?
Ni2 Sn Ni1 64.405(4) 1_565 1_565 ?
Ni2 Sn Ni1 64.405(4) 1_455 1_565 ?
Ni2 Sn Ni1 149.771(16) . 1_565 ?
Ni2 Sn Ni1 64.405(4) 1_565 16_567 ?
Ni2 Sn Ni1 64.405(4) 1_455 16_567 ?
Ni2 Sn Ni1 149.771(16) . 16_567 ?
Ni1 Sn Ni1 60.46(3) 1_565 16_567 ?
Ni2 Sn Ni1 64.405(5) 1_565 16_667 ?
Ni2 Sn Ni1 149.771(16) 1_455 16_667 ?
Ni2 Sn Ni1 64.405(4) . 16_667 ?
Ni1 Sn Ni1 128.810(9) 1_565 16_667 ?
Ni1 Sn Ni1 96.88(2) 16_567 16_667 ?
Ni2 Sn Ni1 149.771(16) 1_565 . ?
Ni2 Sn Ni1 64.405(5) 1_455 . ?
Ni2 Sn Ni1 64.405(4) . . ?
Ni1 Sn Ni1 96.88(2) 1_565 . ?
Ni1 Sn Ni1 128.810(9) 16_567 . ?
Ni1 Sn Ni1 128.810(9) 16_667 . ?
Ni2 Sn Ni1 149.771(16) 1_565 16_557 ?
Ni2 Sn Ni1 64.405(5) 1_455 16_557 ?
Ni2 Sn Ni1 64.405(4) . 16_557 ?
Ni1 Sn Ni1 128.810(9) 1_565 16_557 ?
Ni1 Sn Ni1 96.88(2) 16_567 16_557 ?
Ni1 Sn Ni1 96.88(2) 16_667 16_557 ?
Ni1 Sn Ni1 60.46(3) . 16_557 ?
Ni2 Sn Ni1 64.405(5) 1_565 1_665 ?
Ni2 Sn Ni1 149.771(16) 1_455 1_665 ?
Ni2 Sn Ni1 64.405(4) . 1_665 ?
Ni1 Sn Ni1 96.88(2) 1_565 1_665 ?
Ni1 Sn Ni1 128.810(9) 16_567 1_665 ?
Ni1 Sn Ni1 60.46(3) 16_667 1_665 ?
Ni1 Sn Ni1 96.88(2) . 1_665 ?
Ni1 Sn Ni1 128.810(9) 16_557 1_665 ?
Ni3 Ni1 Te 61.94(2) . 1_455 ?
Ni3 Ni1 Te 61.94(2) . 1_445 ?
Te Ni1 Te 99.68(3) 1_455 1_445 ?
Ni3 Ni1 Te 61.94(2) . . ?
Te Ni1 Te 99.68(3) 1_455 . ?
Te Ni1 Te 99.68(3) 1_445 . ?
Ni3 Ni1 Ni2 120.229(16) . 1_455 ?
Te Ni1 Ni2 58.288(13) 1_455 1_455 ?
Te Ni1 Ni2 128.174(4) 1_445 1_455 ?
Te Ni1 Ni2 128.174(4) . 1_455 ?
Ni3 Ni1 Sn 120.229(16) . 1_545 ?
Te Ni1 Sn 177.83(3) 1_455 1_545 ?
Te Ni1 Sn 81.696(9) 1_445 1_545 ?
Te Ni1 Sn 81.696(9) . 1_545 ?
Ni2 Ni1 Sn 119.54(3) 1_455 1_545 ?
Ni3 Ni1 Ni2 120.229(16) . . ?
Te Ni1 Ni2 128.174(4) 1_455 . ?
Te Ni1 Ni2 128.174(4) 1_445 . ?
Te Ni1 Ni2 58.288(13) . . ?
Ni2 Ni1 Ni2 96.88(2) 1_455 . ?
Sn Ni1 Ni2 51.190(9) 1_545 . ?
Ni3 Ni1 Sn 120.229(16) . . ?
Te Ni1 Sn 81.696(9) 1_455 . ?
Te Ni1 Sn 177.83(3) 1_445 . ?
Te Ni1 Sn 81.696(9) . . ?
Ni2 Ni1 Sn 51.190(9) 1_455 . ?
Sn Ni1 Sn 96.88(2) 1_545 . ?
Ni2 Ni1 Sn 51.190(9) . . ?
Ni3 Ni1 Sn 120.229(16) . 1_445 ?
Te Ni1 Sn 81.696(9) 1_455 1_445 ?
Te Ni1 Sn 81.696(9) 1_445 1_445 ?
Te Ni1 Sn 177.83(3) . 1_445 ?
Ni2 Ni1 Sn 51.190(9) 1_455 1_445 ?
Sn Ni1 Sn 96.88(2) 1_545 1_445 ?
Ni2 Ni1 Sn 119.54(3) . 1_445 ?
Sn Ni1 Sn 96.88(2) . 1_445 ?
Ni3 Ni1 Ni2 120.229(16) . 1_445 ?
Te Ni1 Ni2 128.174(4) 1_455 1_445 ?
Te Ni1 Ni2 58.288(13) 1_445 1_445 ?
Te Ni1 Ni2 128.174(4) . 1_445 ?
Ni2 Ni1 Ni2 96.88(2) 1_455 1_445 ?
Sn Ni1 Ni2 51.190(9) 1_545 1_445 ?
Ni2 Ni1 Ni2 96.88(2) . 1_445 ?
Sn Ni1 Ni2 119.54(3) . 1_445 ?
Sn Ni1 Ni2 51.190(9) 1_445 1_445 ?
Ni3 Ni1 Ni1 180.0 . 16_557 ?
Te Ni1 Ni1 118.06(2) 1_455 16_557 ?
Te Ni1 Ni1 118.06(2) 1_445 16_557 ?
Te Ni1 Ni1 118.06(2) . 16_557 ?
Ni2 Ni1 Ni1 59.771(16) 1_455 16_557 ?
Sn Ni1 Ni1 59.771(16) 1_545 16_557 ?
Ni2 Ni1 Ni1 59.771(16) . 16_557 ?
Sn Ni1 Ni1 59.771(16) . 16_557 ?
Sn Ni1 Ni1 59.771(16) 1_445 16_557 ?
Ni2 Ni1 Ni1 59.771(16) 1_445 16_557 ?
Sn Ni2 Sn 120.0 1_655 1_545 ?
Sn Ni2 Sn 120.0 1_655 . ?
Sn Ni2 Sn 120.0 1_545 . ?
Sn Ni2 Te 90.0 1_655 . ?
Sn Ni2 Te 90.0 1_545 . ?
Sn Ni2 Te 90.0 . . ?
Sn Ni2 Te 90.0 1_655 16_557 ?
Sn Ni2 Te 90.0 1_545 16_557 ?
Sn Ni2 Te 90.0 . 16_557 ?
Te Ni2 Te 180.0 . 16_557 ?
Sn Ni2 Ni1 64.405(4) 1_655 16_657 ?
Sn Ni2 Ni1 64.405(4) 1_545 16_657 ?
Sn Ni2 Ni1 149.771(16) . 16_657 ?
Te Ni2 Ni1 120.229(16) . 16_657 ?
Te Ni2 Ni1 59.771(16) 16_557 16_657 ?
Sn Ni2 Ni1 64.405(4) 1_655 1_655 ?
Sn Ni2 Ni1 64.405(4) 1_545 1_655 ?
Sn Ni2 Ni1 149.771(16) . 1_655 ?
Te Ni2 Ni1 59.771(16) . 1_655 ?
Te Ni2 Ni1 120.229(16) 16_557 1_655 ?
Ni1 Ni2 Ni1 60.46(3) 16_657 1_655 ?
Sn Ni2 Ni1 64.405(4) 1_655 16_667 ?
Sn Ni2 Ni1 149.771(16) 1_545 16_667 ?
Sn Ni2 Ni1 64.405(4) . 16_667 ?
Te Ni2 Ni1 120.229(16) . 16_667 ?
Te Ni2 Ni1 59.771(16) 16_557 16_667 ?
Ni1 Ni2 Ni1 96.88(2) 16_657 16_667 ?
Ni1 Ni2 Ni1 128.810(9) 1_655 16_667 ?
Sn Ni2 Ni1 149.771(16) 1_655 . ?
Sn Ni2 Ni1 64.405(4) 1_545 . ?
Sn Ni2 Ni1 64.405(4) . . ?
Te Ni2 Ni1 59.771(16) . . ?
Te Ni2 Ni1 120.229(16) 16_557 . ?
Ni1 Ni2 Ni1 128.810(9) 16_657 . ?
Ni1 Ni2 Ni1 96.88(2) 1_655 . ?
Ni1 Ni2 Ni1 128.810(9) 16_667 . ?
Sn Ni2 Ni1 64.405(4) 1_655 1_665 ?
Sn Ni2 Ni1 149.771(16) 1_545 1_665 ?
Sn Ni2 Ni1 64.405(4) . 1_665 ?
Te Ni2 Ni1 59.771(16) . 1_665 ?
Te Ni2 Ni1 120.229(16) 16_557 1_665 ?
Ni1 Ni2 Ni1 128.810(9) 16_657 1_665 ?
Ni1 Ni2 Ni1 96.88(2) 1_655 1_665 ?
Ni1 Ni2 Ni1 60.46(3) 16_667 1_665 ?
Ni1 Ni2 Ni1 96.88(2) . 1_665 ?
Sn Ni2 Ni1 149.771(16) 1_655 16_557 ?
Sn Ni2 Ni1 64.405(5) 1_545 16_557 ?
Sn Ni2 Ni1 64.405(4) . 16_557 ?
Te Ni2 Ni1 120.229(16) . 16_557 ?
Te Ni2 Ni1 59.771(16) 16_557 16_557 ?
Ni1 Ni2 Ni1 96.88(2) 16_657 16_557 ?
Ni1 Ni2 Ni1 128.810(9) 1_655 16_557 ?
Ni1 Ni2 Ni1 96.88(2) 16_667 16_557 ?
Ni1 Ni2 Ni1 60.46(3) . 16_557 ?
Ni1 Ni2 Ni1 128.810(9) 1_665 16_557 ?
Ni1 Ni3 Ni1 180.0 . 13_556 ?
Ni1 Ni3 Te 120.894(11) . 13_656 ?
Ni1 Ni3 Te 59.106(11) 13_556 13_656 ?
Ni1 Ni3 Te 59.106(11) . 1_455 ?
Ni1 Ni3 Te 120.894(11) 13_556 1_455 ?
Te Ni3 Te 180.00(2) 13_656 1_455 ?
Ni1 Ni3 Te 59.106(11) . . ?
Ni1 Ni3 Te 120.894(11) 13_556 . ?
Te Ni3 Te 83.999(14) 13_656 . ?
Te Ni3 Te 96.001(14) 1_455 . ?
Ni1 Ni3 Te 120.894(11) . 13_556 ?
Ni1 Ni3 Te 59.106(11) 13_556 13_556 ?
Te Ni3 Te 96.001(14) 13_656 13_556 ?
Te Ni3 Te 83.999(14) 1_455 13_556 ?
Te Ni3 Te 180.0 . 13_556 ?
Ni1 Ni3 Te 59.106(11) . 1_445 ?
Ni1 Ni3 Te 120.894(11) 13_556 1_445 ?
Te Ni3 Te 83.999(14) 13_656 1_445 ?
Te Ni3 Te 96.001(14) 1_455 1_445 ?
Te Ni3 Te 96.001(14) . 1_445 ?
Te Ni3 Te 83.999(14) 13_556 1_445 ?
Ni1 Ni3 Te 120.894(11) . 13_666 ?
Ni1 Ni3 Te 59.106(11) 13_556 13_666 ?
Te Ni3 Te 96.001(14) 13_656 13_666 ?
Te Ni3 Te 83.999(14) 1_455 13_666 ?
Te Ni3 Te 83.999(14) . 13_666 ?
Te Ni3 Te 96.001(14) 13_556 13_666 ?
Te Ni3 Te 180.0 1_445 13_666 ?
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
Te Ni2 2.5744(6) . ?
Te Ni1 2.6147(5) 1_655 ?
Te Ni1 2.6147(5) 1_665 ?
Te Ni1 2.6147(5) . ?
Te Ni3 2.6889(4) 1_655 ?
Te Ni3 2.6889(4) . ?
Te Ni3 2.6889(4) 1_665 ?
Sn Ni2 2.3074(2) 1_565 ?
Sn Ni2 2.3074(2) 1_455 ?
Sn Ni2 2.3074(2) . ?
Sn Ni1 2.6705(5) 1_565 ?
Sn Ni1 2.6705(5) 16_567 ?
Sn Ni1 2.6705(5) 16_667 ?
Sn Ni1 2.6705(5) . ?
Sn Ni1 2.6705(5) 16_557 ?
Sn Ni1 2.6705(5) 1_665 ?
Ni1 Ni3 2.6105(9) . ?
Ni1 Te 2.6147(5) 1_455 ?
Ni1 Te 2.6147(5) 1_445 ?
Ni1 Ni2 2.6705(5) 1_455 ?
Ni1 Sn 2.6705(5) 1_545 ?
Ni1 Ni2 2.6705(5) . ?
Ni1 Sn 2.6705(5) 1_445 ?
Ni1 Ni2 2.6705(5) 1_445 ?
Ni1 Ni1 2.6890(17) 16_557 ?
Ni2 Sn 2.3074(2) 1_655 ?
Ni2 Sn 2.3074(2) 1_545 ?
Ni2 Te 2.5744(6) 16_557 ?
Ni2 Ni1 2.6705(5) 16_657 ?
Ni2 Ni1 2.6705(5) 1_655 ?
Ni2 Ni1 2.6705(5) 16_667 ?
Ni2 Ni1 2.6705(5) 1_665 ?
Ni2 Ni1 2.6705(5) 16_557 ?
Ni3 Ni1 2.6105(9) 13_556 ?
Ni3 Te 2.6889(4) 13_656 ?
Ni3 Te 2.6889(4) 1_455 ?
Ni3 Te 2.6889(4) 13_556 ?
Ni3 Te 2.6889(4) 1_445 ?
Ni3 Te 2.6889(4) 13_666 ?
