#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008556.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_1008556
loop_
_publ_author_name
'Anne, M'
'Fruchart, D'
'Derdour, S'
'Tinet, D'
_publ_section_title
;
Structure of D~1.65~ Mo O₃ by neutron diffraction
;
_journal_coden_ASTM              JOPQAG
_journal_name_full               'Journal de Physique (Paris)'
_journal_page_first              505
_journal_page_last               509
_journal_paper_doi               10.1051/jphys:01988004903050500
_journal_volume                  49
_journal_year                    1988
_chemical_formula_structural     'D1.64 Mo O3'
_chemical_formula_sum            'D1.64 Mo O3'
_chemical_name_systematic        'Deuterium molybdenum oxide (1.6/1/3)'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.99(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.986(6)
_cell_length_b                   3.780(1)
_cell_length_c                   4.065(1)
_cell_volume                     214.4
_refine_ls_R_factor_all          0.148
_cod_database_code               1008556
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo4+ 4 i 0.106(2) 0. 0.265(5) 1. 0 d
O1 O2- 4 i 0.249(1) 0. 0.299(3) 1. 0 d
O2 O2- 4 i 0.614(1) 0. 0.275(7) 1. 0 d
O3 O2- 4 i 0.917(1) 0. 0.233(4) 1. 0 d
D1 D1+ 8 j 0.242(3) 0.32(1) 0.914(5) 0.82(7) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.350
O2- -2.000
D1+ 1.000
