#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/14/4031459.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_4031459
loop_
_publ_author_name
'Gillespie, R.J.'
'Slim, D.R.'
'Krasznai, J.P.'
_publ_section_title
;
 Crystal structure of ((I O F3) (I O2 F3))2
;
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry 
(1972-)
;
_journal_page_first              481
_journal_page_last               483
_journal_volume                  1980
_journal_year                    1980
_chemical_formula_sum            'F6 I2 O3'
_chemical_name_systematic        '(I O F2) (I O2 F4)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 125.46
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.832
_cell_length_b                   8.307
_cell_length_c                   10.187
_cell_volume                     677.695
_citation_journal_id_ASTM        JCDTBI
_cod_data_source_file            Gillespie_JCDTBI_1980_827.cif
_cod_data_source_block           F6I2O3
_cod_original_cell_volume        677.6954
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               4031459
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-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
F4 F-1 -0.222 0.294 0.064 1 0.0
O3 O-2 0.249 0.016 0.012 1 0.0
F3 F-1 -0.088 0.22 0.349 1 0.0
F2 F-1 -0.35 0.096 0.15 1 0.0
O1 O-2 -0.043 0.214 -0.096 1 0.0
I2 I+5 0.1572 0.2259 0.0872 1 0.0
F1 F-1 -0.094 -0.071 0.301 1 0.0
I1 I+7 -0.1522 0.1019 0.1693 1 0.0
F5 F-1 0.253 0.346 0.009 1 0.0
O2 O-2 0.054 0.125 0.217 1 0.0
F6 F-1 0.123 0.421 0.153 1 0.0
