#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/07/1520772.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_1520772
loop_
_publ_author_name
'Adams, S.'
_publ_section_title
;
 CDW superstructures in hydrogen molybdenum bronzes Hx Mo O3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              75
_journal_page_last               87
_journal_volume                  149
_journal_year                    2000
_chemical_formula_sum            'H0.28 Mo O3'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.89
_cell_length_b                   14.18
_cell_length_c                   3.718
_cell_volume                     205.086
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Adams_JSSCBI_2000_1745.cif
_cod_data_source_block           H0.28Mo1O3
_cod_original_cell_volume        205.0856
_cod_original_formula_sum        'H0.28 Mo1 O3'
_cod_database_code               1520772
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,-z
-x,y,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y,z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z-1/2
-x+1/2,y+1/2,z
x+1/2,-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_occupancy
_atom_site_U_iso_or_equiv
O3 O-2 0.017 0.2227 0.25 0.5 0.0
O1 O-2 0 0.9331 0.25 1 0.0
Mo1 Mo+5 0 0.1035 0.25 1 0.0
H1 H+1 0.5 0.477 0.529 0.14 0.0
O2 O-2 0 0.5859 0.25 1 0.0
