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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/63/1536362.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_1536362
loop_
_publ_author_name
'Overchuk, E.I.'
'Bukvetskii, B.V.'
'Sergienko, V.I.'
_publ_section_title
;
 Crystal structure of K3TiF3(O2)2 at 120K and the effect of outer sphere
 surroundings on the parameters of electron structure of
 peroxofluorotitanate ion
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              887
_journal_page_last               891
_journal_volume                  39
_journal_year                    1994
_chemical_formula_sum            'F3 K3 O4 Ti'
_chemical_name_systematic        'K3 (Ti F3 (O2)2)'
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.291
_cell_length_b                   8.213
_cell_length_c                   8.829
_cell_volume                     673.714
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Overchuk_ZNOKAQ_1994_1430.cif
_cod_data_source_block           F3K3O4Ti1
_cod_original_cell_volume        673.7144
_cod_original_formula_sum        'F3 K3 O4 Ti1'
_cod_database_code               1536362
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x,y,z
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
K1 K+1 0.2033 0.0013 0.0008 1 0.0
F3 F-1 0 0.2351 0.4701 1 0.0
F2 F-1 0 0.2462 0.0341 1 0.0
K2 K+1 0 0.2941 0.7496 1 0.0
O2 O-1 0.2108 0.2616 0.2433 1 0.0
O1 O-1 0.1434 0.4257 0.2553 1 0.0
F1 F-1 0 0.0216 0.2443 1 0.0
Ti1 Ti+4 0 0.2618 0.25 1 0.0
