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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/77/9007736.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9007736
loop_
_publ_author_name
'Kubel, F.'
'Yvon, K.'
_publ_section_title
;
 Structural phase transitions in Chevrel phases containing divalent
 metal cations. II. Structure refinement of triclinic EuMo6S8 and BaMo6S8
 at low temperature
 Sample: T = 177 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              181
_journal_page_last               186
_journal_paper_doi               10.1107/S0108270189005913
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     BaMo6S8
_chemical_formula_sum            'Ba Mo6 S8'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                88.562
_cell_angle_beta                 88.562
_cell_angle_gamma                88.562
_cell_length_a                   6.6441
_cell_length_b                   6.6441
_cell_length_c                   6.6441
_cell_formula_units_Z            1
_cell_volume                     293.025
_database_code_amcsd             0010096
_diffrn_ambient_temperature      177
_exptl_crystal_density_diffrn    5.494
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               9007736
_amcsd_formula_title             BaMo6S8
loop_
_space_group_symop_operation_xyz
x,y,z
-z,-x,-y
y,z,x
-x,-y,-z
z,x,y
-y,-z,-x
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
Ba 0.00990 0.00990 0.00990 -0.00247 -0.00247 -0.00247
Mo 0.00760 0.00660 0.00640 -0.00150 -0.00110 -0.00100
S1 0.00750 0.01140 0.01110 -0.00210 -0.00080 -0.00070
S2 0.01060 0.01060 0.01060 -0.00240 -0.00240 -0.00240
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba 0.00000 0.00000 0.00000
Mo 0.23479 0.56589 0.41741
S1 0.12330 0.39070 0.73650
S2 0.25120 0.25120 0.25120
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010096
