###############################################################################
# Woodward, P.M.;Sleight, A.W.;Vogt, T. (1995)
# Journal of Physics and Chemistry of Solids 56, 1305-1315
# Structure refinement of triclinic tungsten trioxide
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_80056-ICSD
_database_code_ICSD                80056
_audit_creation_date               1996-10-14
_chemical_name_systematic
'Tungsten oxide'
_chemical_formula_structural       
'W O3'
_chemical_formula_sum              
'O3 W1'
_publ_section_title                
'O3 W1'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Physics and Chemistry of Soli' 1995 56 1305 1315 JPCSAW
loop_
_publ_author_name
Woodward, P.M.;Sleight, A.W.;Vogt, T.
_cell_length_a                     7.30084(7)
_cell_length_b                     7.53889(7)
_cell_length_c                     7.68962(8)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.892(1)
_cell_angle_gamma                  90.
_cell_volume                       423.1901
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_refine_ls_R_factor_all            0.0794
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1   '-x+1/2, y+1/2, -z+1/2'
   2   '-x, -y, -z'
   3   'x+1/2, -y+1/2, z+1/2'
   4   '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_B_iso_or_equiv
_atom_site_occupancy
W1 W 4 e 0.2513(6) 0.0277(7) 0.2865(5) 0.0 1.
W2 W 4 e 0.2481(6) 0.0342(6) 0.7815(5) 0.0 1.
O1 O 4 e 0.0008(6) 0.0366(8) 0.2116(5) 0.0 1.
O2 O 4 e 0.9973(6) 0.4632(8) 0.2164(5) 0.0 1.
O3 O 4 e 0.2821(4) 0.2602(7) 0.2870(4) 0.0 1.
O4 O 4 e 0.2107(4) 0.2602(8) 0.7310(4) 0.0 1.
O5 O 4 e 0.2859(6) 0.0390(6) 0.0065(5) 0.0 1.
O6 O 4 e 0.2849(6) 0.4850(5) 0.9922(4) 0.0 1.

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
W1 W 0.67(8) 0.67(8) 0.67(8) 0 0 0
W2 W 0.60(8) 0.60(8) 0.60(8) 0 0 0
O1 O 0.90(9) 0.90(9) 0.90(9) 0 0 0
O2 O 0.90(9) 0.90(9) 0.90(9) 0 0 0
O3 O 0.88(6) 0.88(6) 0.88(6) 0 0 0
O4 O 1.08(7) 1.08(7) 1.08(7) 0 0 0
O5 O 1.17(9) 1.17(9) 1.17(9) 0 0 0
O6 O 0.87(8) 0.87(8) 0.87(8) 0 0 0
#End of data_80056-ICSD