#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/90/1529095.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_1529095
loop_
_publ_author_name
'Adams, S.'
'Moretzki, O.'
'Canadell, E.'
_publ_section_title
;
 Global instability index optimisation for the localization of mobile
 protons
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              281
_journal_page_last               290
_journal_volume                  168
_journal_year                    2004
_chemical_formula_sum            'H0.95 Mo O3'
_chemical_name_systematic        'H0.95 (Mo O3)'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.727
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.5263
_cell_length_b                   3.7944
_cell_length_c                   7.7219
_cell_volume                     424.720
_citation_journal_id_ASTM        SSIOD3
_cod_data_source_file            Adams_SSIOD3_2004_11.cif
_cod_data_source_block           H0.95Mo1O3
_cod_original_cell_volume        424.7201
_cod_original_sg_symbol_Hall     '-C 2y (x,y,-x+z)'
_cod_original_formula_sum        'H0.95 Mo1 O3'
_cod_database_code               1529095
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
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
H2 H+1 0.254 0.199 0.577 0.19 0.0
O5 O-2 0.214 0 0.148 1 0.0
Mo1 Mo+5 0.0664 0 0.1216 1 0.0
O1 O-2 0.4153 0 0.878 1 0.0
O3 O-2 0.4254 0.5 0.637 1 0.0
O6 O-2 0.2788 0.5 0.886 1 0.0
O4 O-2 0.0638 0.5 0.376 1 0.0
H1 H+1 0.279 0.266 0.392 0.76 0.0
Mo2 Mo+5 0.1028 0 0.614 1 0.0
O2 O-2 0.072 0.5 0.123 1 0.0
