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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/10/2311067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2311067
loop_
_publ_author_name
'Magneli, A.'
_publ_section_title
;
 Structures of the Re O3 - type with recurrent dislocations of atoms:
 'homologous series' of molybdenum and tungsten oxides
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              495
_journal_page_last               500
_journal_volume                  6
_journal_year                    1953
_chemical_formula_sum            'Mo5 O29 W5'
_chemical_name_systematic        '(Mo5 W5) O29'
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 111
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17
_cell_length_b                   4
_cell_length_c                   17.5
_cell_volume                     1110.961
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Magneli_ACCRA9_1953_25.cif
_cod_data_source_block           Mo5O29W5
_cod_original_sg_symbol_Hall     '-P 2yc (z,y,-x)'
_cod_database_code               2311067
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,-z
-x,-y,-z
x-1/2,-y,z
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
Mo4 Mo+5 0.825 0.58 0.352 0.5 0.0
O10 O-2 0.472 0.5 0.201 1 0.0
O4 O-2 0.091 0 0.252 1 0.0
W4 W+5 0.825 0.58 0.352 0.5 0.0
W5 W+5 1.065 0.58 0.457 0.5 0.0
O9 O-2 0.105 0.5 0.151 1 0.0
O1 O-2 0 0.5 0 1 0.0
Mo2 Mo+5 0.353 0.58 0.15 0.5 0.0
O15 O-2 0.315 0.5 0.465 1 0.0
O3 O-2 0.353 0 0.15 1 0.0
O7 O-2 0.365 0.5 0.05 1 0.0
W3 W+5 0.591 0.42 0.252 0.5 0.0
O6 O-2 0.065 0 0.457 1 0.0
O13 O-2 0.078 0.5 0.344 1 0.0
W1 W+5 0.117 0.42 0.05 0.5 0.0
O2 O-2 0.117 0 0.05 1 0.0
Mo3 Mo+5 0.591 0.42 0.252 0.5 0.0
Mo5 Mo+5 1.065 0.58 0.457 0.5 0.0
O11 O-2 0.34 0.5 0.251 1 0.0
O8 O-2 0.235 0.5 0.1 1 0.0
O5 O-2 0.325 0 0.352 1 0.0
Mo1 Mo+5 0.117 0.42 0.05 0.5 0.0
O12 O-2 0.208 0.5 0.302 1 0.0
W2 W+5 0.353 0.58 0.15 0.5 0.0
O14 O-2 0.44 0.5 0.43 1 0.0
