#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001678.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_1001678
loop_
_publ_author_name
'Lamire, M'
'Labbe, P'
'Goreaud, M'
'Raveau, B'
_publ_section_title
;
Refinement et nouvelle analyse de la structure de W18 O49
;
_journal_coden_ASTM              RVCMA8
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              369
_journal_page_last               381
_journal_volume                  24
_journal_year                    1987
_chemical_formula_structural     'W18 O49'
_chemical_formula_sum            'O49 W18'
_chemical_name_systematic        'Tungsten oxide (18/49)'
_space_group_IT_number           10
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      10
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.2110(6)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   18.31819(130)
_cell_length_b                   3.7828(4)
_cell_length_c                   14.0280(16)
_cell_volume                     879.5
_refine_ls_R_factor_all          0.046
_cod_database_code               1001678
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-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
W1 W5+ 2 n 0.07308(6) 0.5 0.00189(7) 1. 0 d
W2 W5+ 2 n 0.08618(6) 0.5 0.28606(8) 1. 0 d
W3 W5+ 2 n 0.12754(6) 0.5 0.75940(8) 1. 0 d
W4 W5+ 2 n 0.22145(6) 0.5 0.57287(8) 1. 0 d
W5 W5+ 2 n 0.25608(6) 0.5 0.00971(8) 1. 0 d
W6 W5+ 2 n 0.27585(6) 0.5 0.25143(8) 1. 0 d
W7 W5+ 2 n 0.35843(6) 0.5 0.86371(8) 1. 0 d
W8 W5+ 2 n 0.41397(6) 0.5 0.53803(8) 1. 0 d
W9 W5+ 2 n 0.45266(6) 0.5 0.16795(8) 1. 0 d
O1 O2- 2 m 0.077(1) 0. 0.004(2) 1. 0 d
O2 O2- 2 m 0.081(1) 0. 0.277(1) 1. 0 d
O3 O2- 2 m 0.130(2) 0. 0.768(2) 1. 0 d
O4 O2- 2 m 0.220(1) 0. 0.579(1) 1. 0 d
O5 O2- 2 m 0.256(1) 0. 0.011(2) 1. 0 d
O6 O2- 2 m 0.276(1) 0. 0.246(1) 1. 0 d
O7 O2- 2 m 0.362(1) 0. 0.875(2) 1. 0 d
O8 O2- 2 m 0.413(1) 0. 0.538(2) 1. 0 d
O9 O2- 2 m 0.449(1) 0. 0.165(1) 1. 0 d
O10 O2- 2 n 0.017(1) 0.5 0.711(2) 1. 0 d
O11 O2- 2 n 0.036(1) 0.5 0.121(1) 1. 0 d
O12 O2- 2 n 0.136(1) 0.5 0.910(2) 1. 0 d
O13 O2- 2 n 0.143(1) 0.5 0.431(2) 1. 0 d
O14 O2- 2 n 0.147(1) 0.5 0.641(1) 1. 0 d
O15 O2- 2 n 0.195(1) 0.5 0.097(2) 1. 0 d
O16 O2- 2 n 0.188(1) 0.5 0.278(2) 1. 0 d
O17 O2- 2 n 0.243(1) 0.5 0.859(1) 1. 0 d
O18 O2- 2 n 0.306(1) 0.5 0.725(2) 1. 0 d
O19 O2- 2 n 0.311(1) 0.5 0.544(1) 1. 0 d
O20 O2- 2 n 0.340(1) 0.5 0.165(1) 1. 0 d
O21 O2- 2 n 0.351(2) 0.5 0.385(2) 1. 0 d
O22 O2- 2 n 0.371(2) 0.5 0.016(2) 1. 0 d
O23 O2- 2 n 0.465(2) 0.5 0.879(2) 1. 0 d
O24 O2- 2 n 0.514(1) 0.5 0.310(2) 1. 0 d
O25 O2- 1 h 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W5+ 5.440
O2- -2.000
