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#$Date: 2023-05-17 23:48:29 +0200 (Wed, 17 May 2023) $
#$Revision: 283825 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/8/10/44/8104499.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_8104499
loop_
_publ_author_name
'Eisenmann, B.'
'Jaeger, J.'
_publ_section_title
;
 Crystal structure of hexacesium di-mue-telluro-bis (ditelluroaluminate)
;
_journal_coden_ASTM              ZEKRDZ
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              253
_journal_page_last               254
_journal_paper_doi               10.1524/zkri.1991.197.3-4.253
_journal_volume                  197
_journal_year                    1991
_chemical_formula_sum            'Al2 Cs6 Te6'
_chemical_name_systematic        'Cs6 (Te2 (Al Te2)2)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 126.38(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.100(4)
_cell_length_b                   14.427(5)
_cell_length_c                   11.908(4)
_cell_volume                     1258.655
_computing_structure_solution    SHELX
_diffrn_ambient_temperature      293
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_theta_max         25
_exptl_absorpt_coefficient_mu    15.955
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    gray
_exptl_crystal_description       needle
_refine_ls_number_parameters     64
_refine_ls_number_reflns         2054
_reflns_number_gt                1548
_reflns_number_total             2054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Eisenmann_ZEKRDZ_1991_1471.cif
_cod_data_source_block           Al2Cs6Te6
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               8104499
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+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_adp_type
_atom_site_occupancy
Te1 Te-2 0.1431(2) 0.6076(1) 0.6120(2) Uani 1
Te2 Te-2 0.3520(2) 0.3341(1) 0.8061(2) Uani 1
Te3 Te-2 0.1137(2) 0.5579(1) 0.2368(2) Uani 1
Cs1 Cs+1 0.3529(2) 0.0818(1) 0.6128(2) Uani 1
Cs2 Cs+1 0.1269(2) 0.8112(1) 0.4140(2) Uani 1
Cs3 Cs+1 0.3779(2) 0.3750(1) 0.5144(2) Uani 1
Al1 Al+3 0.0672(8) 0.0601(4) 0.1599(7) Uani 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Te1 0.0314(8) 0.0182(7) 0.0216(8) -0.0075(6) 0.0122(7) -0.0006(6)
Te2 0.0236(8) 0.0288(9) 0.0272(8) 0.0100(6) 0.0154(7) 0.0083(7)
Te3 0.0236(8) 0.0358(9) 0.0289(8) 0.0025(7) 0.0189(7) 0.0023(7)
Cs1 0.0344(9) 0.062(1) 0.0338(9) -0.0117(8) 0.0197(8) 0.0038(8)
Cs2 0.0347(9) 0.0296(9) 0.044(1) -0.0035(7) 0.0191(8) 0.0104(7)
Cs3 0.0370(9) 0.0339(9) 0.0324(8) 0.0006(7) 0.0212(7) -0.0005(7)
Al1 0.017(3) 0.015(3) 0.020(3) -0.001(3) 0.010(3) 0.004(3)
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2023-05-18T00:42:42+03:00
;
 Changed the space group from '-P 2yn' to '-P 2ybc' and added additional
 information after consulting the original publication.
;
