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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/89/1538963.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_1538963
loop_
_publ_author_name
'Parise, J.B.'
'McCarron, E.M.'
'Sleight, A.W.'
_publ_section_title
;
 A new modification of Re O3 -type Mo O3 and the deuterated intercalation
 compound from which it is derived: D0.99 Mo O3
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              803
_journal_page_last               811
_journal_volume                  22
_journal_year                    1987
_chemical_formula_sum            'Mo O3'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 135.96
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.6898
_cell_length_b                   7.478
_cell_length_c                   10.6816
_cell_volume                     426.994
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Parise_MRBUAC_1987_699.cif
_cod_data_source_block           Mo1O3
_cod_original_formula_sum        'Mo1 O3'
_cod_database_code               1538963
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
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
O4 O 0.522 0.255 0.782 1 0.0
Mo2 Mo 0.533 0.02 0.754 1 0.0
O1 O 0.183 0.036 0.997 1 0.0
O2 O 0.227 0.49 0.002 1 0.0
Mo1 Mo 0.029 0.03 0.735 1 0.0
O3 O 0.003 0.271 0.709 1 0.0
O6 O 0.707 0.482 0.702 1 0.0
O5 O 0.711 0.067 0.699 1 0.0
