#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/94/1529433.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_1529433
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           8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 135.167(3)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   8.7355(3)
_cell_length_b                   8.6901(4)
_cell_length_c                   6.1569(3)
_cell_volume                     329.53(3)
_cod_data_source_file            K3WO3F3_293K.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall     'C -2Y           '
_cod_original_sg_symbol_H-M      'C M             '
_cod_original_formula_sum        'F3 K3 O3 W '
_cod_database_code               1529433
_cod_database_fobs_code          1529433
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 '1/2+x, 1/2+y, z'
4 '1/2+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_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
W W 0.00000 0.00000 0.00000 0.057(1) 1.00000 Uiso
K1 K -0.06(1) 0.50000 -0.078(8) 0.09(1) 1.00000 Uiso
K2 K 0.006(3) 0.719(2) 0.470(5) 0.024(5) 1.00000 Uiso
F1 F 0.04(1) 0.204(7) 0.14(1) 0.02533 0.50000 Uiso
O1 O 0.04(1) 0.204(7) 0.14(1) 0.02533 0.50000 Uiso
F2 F 0.275(7) 0.00000 0.07(1) 0.02533 1.00000 Uiso
F3 F 0.73(1) 0.50000 0.46(1) 0.02533 1.00000 Uiso
O2 O 0.80(1) 0.00000 0.60(1) 0.02533 1.00000 Uiso
O10 O 0.81(1) 0.00000 0.00(1) 0.02533 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
