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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/2/31/05/2310500.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2310500
loop_
_publ_author_name
'Teufer, G.'
_publ_section_title
;
 The crystal structure of beta iron(III) trifluoride trihydrate, beta-Fe
 F3 (H2 O)3
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              1480
_journal_page_last               1480
_journal_volume                  17
_journal_year                    1964
_chemical_formula_sum            'F3 Fe H6 O3'
_chemical_name_systematic        'Fe F3 (H2 O)3'
_space_group_IT_number           85
_symmetry_space_group_name_Hall  'P 4ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.846
_cell_length_b                   7.846
_cell_length_c                   3.877
_cell_volume                     238.667
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Teufer_ACCRA9_1964_937.cif
_cod_data_source_block           H6F3Fe1O3
_cod_original_sg_symbol_Hall     '-P 4a (x-1/4,y+1/4,z)'
_cod_original_formula_sum        'H6 F3 Fe1 O3'
_cod_database_code               2310500
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x+1/2,z
-x,-y,z
y+1/2,-x+1/2,z
-x+1/2,-y+1/2,-z
y,-x,-z
x+1/2,y+1/2,-z
-y,x,-z
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
O2 O-2 0.2754 0.1025 0.1394 0.5 0.0
Fe1 Fe+3 0 0.5 0.1453 1 0.0
F2 F-1 0.2754 0.1025 0.1394 0.5 0.0
O1 O-2 0 0 0.5 1 0.0
F1 F-1 0 0.5 0.6421 1 0.0
