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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/1/53/10/1531033.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_1531033
loop_
_publ_author_name
'Zvonkova, Z.V.'
_publ_section_title
;
 Crystal structure of Fe3 Br8 (H2 O)16
;
_journal_name_full               'Zhurnal Fizicheskoi Khimii'
_journal_page_first              453
_journal_page_last               458
_journal_volume                  28
_journal_year                    1954
_chemical_formula_sum            'Br8 Fe3 H32 O16'
_chemical_name_systematic        'Fe3 Br8 (H2 O)16'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.74
_cell_length_b                   7.26
_cell_length_c                   22.94
_cell_volume                     1455.598
_citation_journal_id_ASTM        ZFKHA9
_cod_data_source_file            Zvonkova_ZFKHA9_1954_300.cif
_cod_data_source_block           H32Br8Fe3O16
_cod_original_formula_sum        'H32 Br8 Fe3 O16'
_cod_database_code               1531033
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-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
Br1 Br-1 0 0.75 0.081 1 0.0
Br3 Br-1 0.25 0.25 0.169 1 0.0
Br2 Br-1 0.5 0.75 0.081 1 0.0
Fe3 Fe+3 0.5 0 0.5 1 0.0
O8 O-2 0.75 0.807 0.187 1 0.0
O7 O-2 0.25 0.693 0.187 1 0.0
Fe2 Fe+3 0 0 0 1 0.0
O2 O-2 0.5 0 0.25 1 0.0
Br4 Br-1 0.75 0.25 0.169 1 0.0
O1 O-2 0 0 0.25 1 0.0
O6 O-2 0.5 0.307 0.063 1 0.0
Fe1 Fe+2 0.25 0.5 0.25 0.5 0.0
O5 O-2 0 0.193 0.063 1 0.0
O3 O-2 0.25 0 0 1 0.0
O4 O-2 0.25 0.5 0 1 0.0
