#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/08/1530872.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_1530872
loop_
_publ_author_name
'Thomas, D.M.'
'McCarron, E.M.'
_publ_section_title
;
 The composition and proposed structure of the alkali metal layered
 molybdenum bronzes
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              945
_journal_page_last               960
_journal_volume                  21
_journal_year                    1986
_chemical_formula_sum            'H Mo Na0.25 O3.5'
_chemical_name_systematic        '(Na (H2 O)2)0.25 (Mo O3)'
_space_group_IT_number           35
_symmetry_space_group_name_Hall  'A -2 2'
_symmetry_space_group_name_H-M   'A 2 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.876
_cell_length_b                   19.093
_cell_length_c                   3.733
_cell_volume                     276.259
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Thomas_MRBUAC_1986_1302.cif
_cod_data_source_block           H1Mo1Na0.25O3.5
_cod_original_cell_volume        276.2587
_cod_original_sg_symbol_Hall     'C 2 -2 (z,x,y)'
_cod_original_formula_sum        'H1 Mo1 Na0.25 O3.5'
_cod_database_code               1530872
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,-y,z
x,y,-z
x,y+1/2,z+1/2
x,-y+1/2,-z+1/2
x,-y+1/2,z+1/2
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_occupancy
_atom_site_U_iso_or_equiv
Na1 Na+1 0 0.5 0.5 0.5 0.0
O2 O-2 0.521 0.313 0 1 0.0
O1 O-2 0.001 0.203 0 1 0.0
O3 O-2 0.0373 0.41 0 1 0.0
Mo1 Mo+5 0.0867 0.324 0 1 0.0
O4 O-2 0.5 0.5 0.5 1 0.0
