#------------------------------------------------------------------------------
#$Date: 2025-10-08 12:28:15 +0200 (Wed 08 de Oct de 2025) $
#$Revision: 302837 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/95/2009556.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_2009556
loop_
_publ_author_name
'Bensch, W.'
'D\"urichen, P.'
_publ_section_title
;
 Structure of the layer compound ZrSiTe
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              346
_journal_page_last               348
_journal_paper_doi               10.1107/S0108270193008303
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Si Te Zr'
_chemical_formula_weight         246.906
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   3.6974(9)
_cell_length_b                   3.6974(9)
_cell_length_c                   9.508(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295
_cell_measurement_theta_max      13.15
_cell_measurement_theta_min      10.75
_cell_volume                     129.98(5)
_diffrn_measurement_device       'STOE AEDII'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.73
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1071
_diffrn_reflns_theta_max         32.5
_diffrn_standards_decay_%        <=1.4
_diffrn_standards_interval_time  180
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    15.279
_exptl_absorpt_correction_T_max  0.5651
_exptl_absorpt_correction_T_min  0.1751
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.309
_exptl_crystal_description       'rectangular platelet'
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.016
_refine_diff_density_max         1.45
_refine_diff_density_min         -2.81
_refine_ls_extinction_coef       '\c = 0.0063(4)'
_refine_ls_extinction_method     'F^*^ = F(1 + 0.002\cF^2^/sin2\q)^-1/4^'
_refine_ls_goodness_of_fit_obs   1.30
_refine_ls_number_parameters     10
_refine_ls_number_reflns         175
_refine_ls_R_factor_obs          0.0170?
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0147?
_reflns_number_observed          175
_reflns_number_total             177
_reflns_observed_criterion       F~o~>=0.0\s(F~o~)
_cod_data_source_file            se1027.cif
_cod_data_source_block           se1027_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.00008F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.00008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        129.98(6)
_cod_original_formula_sum        'Si1 Te1 Zr1'
_cod_database_code               2009556
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/2,x,z
3 -x+1/2,-y+1/2,z
4 y,-x+1/2,z
5 x+1/2,-y,-z
6 y+1/2,x+1/2,-z
7 -x,y+1/2,-z
8 -y,-x,-z
9 -x,-y,-z
10 y+1/2,-x,-z
11 x+1/2,y+1/2,-z
12 -y,x+1/2,-z
13 -x+1/2,y,z
14 -y+1/2,-x+1/2,z
15 x,-y+1/2,z
16 y,x,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zr 0.25 0.25 .7238(1) .00610(10)
Te 0.25 0.25 .1399(1) .00590(10)
Si 0.75 0.25 0.5 .0074(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Si Zr Te 138.70(10) no
Si Zr Si 82.00(10) no
Zr Si Zr 124.70(10) no
Zr Si Si 62.40(10) no
Zr Si Si 117.60(10) no
Si Si Si 180.0 no
Zr Te Zr 127.30(10) no
Si Zr Te 85.40(10) no
Si Zr Si 55.30(10) no
Zr Si Zr 82.00(10) no
Zr Si Si 117.60(10) no
Si Si Si 90.0 no
Zr Te Zr 78.60(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zr Te 2.9180(10) yes
Zr Si 2.8190(10) yes
Si Si 2.6140(10) yes
Zr Tea 3.9570(10) yes
Zr Zr 3.6970(10) yes
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2025-10-08T13:24:47+03:00
;
 Updated space group information and added explicit space group operations.
;
