#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/41/9004174.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9004174
loop_
_publ_author_name
'Szymanski, J. T.'
'Roberts, A. C.'
_publ_section_title
;
 The crystal structure of tungstite, WO3.H2O
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              681
_journal_page_last               688
_journal_volume                  22
_journal_year                    1984
_chemical_formula_sum            'H2 O4 W'
_chemical_name_mineral           Tungstite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2bc 2a'
_symmetry_space_group_name_H-M   'P m n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.249
_cell_length_b                   10.711
_cell_length_c                   5.133
_cell_formula_units_Z            4
_cell_volume                     288.588
_database_code_amcsd             0005199
_exptl_crystal_density_diffrn    5.751
_cod_original_formula_sum        'W O4 H2'
_cod_database_code               9004174
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
x,1/2+y,1/2-z
-x,1/2-y,1/2+z
-x,-y,-z
loop_
_atom_site_aniso_label
_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
W 0.00720 0.01540 0.00830 0.00000 0.00000 -0.00280
O1 0.03400 0.02400 0.01500 0.00000 0.00000 -0.00200
O2 0.01700 0.02000 0.01500 0.00000 0.00000 0.00200
O3 0.06100 0.02000 0.07400 -0.00600 -0.00600 -0.00600
H1 0.03300 0.03300 0.03300 0.00000 0.00000 0.00000
H2 0.03300 0.03300 0.03300 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W 0.25000 0.22090 -0.00370
O1 0.25000 0.43600 0.07500
O2 0.25000 0.06600 -0.06400
O3 0.49500 0.22700 0.24900
H1 0.25000 0.47900 0.20000
H2 0.25000 0.47800 -0.05500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005199
