#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/94/1529434.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_1529434
loop_
_publ_author_name
'M.S. Molokeev'
'S.V. Misyul'
'V.D. Fokina'
'A.G. Kocharova'
'K.S. Aleksandrov'
_publ_section_title
;
 Structure transformations during phase transitions in the K3WO3F3
 oxyfluoride
;
_journal_issue                   4
_journal_name_full               'Physics of the Solid State'
_journal_page_first              834
_journal_page_last               839
_journal_paper_doi               10.1134/S1063783411040251
_journal_volume                  53
_journal_year                    2011
_chemical_formula_sum            'F3 K3 O3 W'
_space_group_IT_number           107
_symmetry_space_group_name_Hall  'I 4 -2'
_symmetry_space_group_name_H-M   'I 4 m m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   6.1676(1)
_cell_length_b                   6.1676(1)
_cell_length_c                   8.7999(2)
_cell_volume                     334.742(11)
_cod_data_source_file            K3WO3F3_433K.cif
_cod_data_source_block           a
_cod_original_cell_volume        334.742(13)
_cod_original_sg_symbol_Hall     'I 4 -2          '
_cod_original_sg_symbol_H-M      'I 4 M M         '
_cod_original_formula_sum        'F3 K3 O3 W '
_cod_database_code               1529434
_cod_database_fobs_code          1529434
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y, z'
3 '-x, -y, z'
4 'x, -y, z'
5 '-y, -x, z'
6 'y, -x, z'
7 '-y, x, z'
8 'y, x, z'
9 '1/2+x, 1/2+y, 1/2+z'
10 '1/2-x, 1/2+y, 1/2+z'
11 '1/2-x, 1/2-y, 1/2+z'
12 '1/2+x, 1/2-y, 1/2+z'
13 '1/2-y, 1/2-x, 1/2+z'
14 '1/2+y, 1/2-x, 1/2+z'
15 '1/2-y, 1/2+x, 1/2+z'
16 '1/2+y, 1/2+x, 1/2+z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
W W 0.50000 0.50000 0.50000 0.0484(7) 1.00000 Uiso
K1 K 0.00000 0.00000 0.496(8) 0.120(4) 1.00000 Uiso
K2 K 0.50000 0.00000 0.262(2) 0.066(2) 1.00000 Uiso
F2 F 0.277(2) 0.277(2) 0.526(4) 0.052(7) 0.50000 Uiso
O2a O 0.228(5) 0.606(5) 0.560(4) 0.052(7) 0.25000 Uiso
O2 O 0.110(5) 0.110(5) 0.822(5) 0.04(2) 0.25000 Uiso
F3 F 0.00000 0.00000 0.217(2) 0.013(6) 1.00000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
W -5.47340 5.57740
K 0.38680 1.06570
F 0.07270 0.05340
O 0.04920 0.03220
