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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/05/1530549.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_1530549
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            'D0.99 Mo O3'
_chemical_name_systematic        'D.99 Mo O3'
_space_group_IT_number           204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.588
_cell_length_b                   7.588
_cell_length_c                   7.588
_cell_volume                     436.900
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Parise_MRBUAC_1987_1444.cif
_cod_data_source_block           D0.99Mo1O3
_cod_original_cell_volume        436.8999
_cod_original_formula_sum        'D0.99 Mo1 O3'
_cod_database_code               1530549
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
z,x,y
-z,-x,y
z,-x,-y
-z,x,-y
y,z,x
y,-z,-x
-y,z,-x
-y,-z,x
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
-z,-x,-y
z,x,-y
-z,x,y
z,-x,y
-y,-z,-x
-y,z,x
y,-z,x
y,z,-x
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
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,x+1/2,-y+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,x+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
x+1/2,-y+1/2,z+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,-x+1/2,y+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,-x+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
D2 D 0 0.19 0.43 0.13 0.0
Mo1 Mo+6 0.25 0.25 0.25 1 0.0
D1 D 0 0.083 0.313 0.2 0.0
O1 O-2 0 0.2102 0.2857 1 0.0
