#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007960.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_9007960
loop_
_publ_author_name
'Yao, J.'
'Ibers, J. A.'
_publ_section_title
;
 Dirubidium tetrathiotungstate, Rb2[WS4]
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i10
_journal_page_last               i11
_journal_paper_doi               10.1107/S1600536804000169
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     Rb2[WS4]
_chemical_formula_sum            'Rb2 S4 W'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.6254
_cell_length_b                   7.0218
_cell_length_c                   12.3761
_cell_formula_units_Z            4
_cell_volume                     836.471
_database_code_amcsd             0010418
_exptl_crystal_density_diffrn    3.836
_cod_original_formula_sum        'Rb2 W S4'
_cod_database_code               9007960
_amcsd_formula_title             Rb2[WS4]
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
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
Rb1 0.01700 0.01820 0.01580 0.00000 -0.00030 0.00000
Rb2 0.01750 0.02080 0.02020 0.00000 0.00300 0.00000
W 0.01112 0.01050 0.01130 0.00000 0.00023 0.00000
S1 0.02580 0.02750 0.01410 0.00000 0.00230 0.00000
S2 0.01970 0.01410 0.02860 0.00040 -0.00610 0.00500
S3 0.01210 0.02340 0.01520 0.00000 0.00360 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Rb1 0.46060 0.25000 0.16753 0.01700
Rb2 0.65907 0.25000 0.60935 0.01949
W 0.24721 0.25000 0.57227 0.01097
S1 0.28728 0.25000 0.39964 0.02250
S2 0.34374 -0.00204 0.64407 0.02080
S3 0.02249 0.25000 0.60702 0.01690
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010418
