#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/35/8103512.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_8103512
loop_
_publ_author_name
'Kilcoyne, S.H.'
'Lawrence, J.L.'
_publ_section_title
;
 The structure of iron dextran cores
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              666
_journal_page_last               669
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'Cl0.227 Fe H O2'
_chemical_name_systematic        'Fe O (O H) Cl0.227'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 88.98
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.594
_cell_length_b                   3.019
_cell_length_c                   10.299
_cell_volume                     329.344
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Kilcoyne_ZEKRDZ_1999_923.cif
_cod_data_source_block           H1Cl0.227Fe1O2
_cod_original_cell_volume        329.3437
_cod_original_sg_symbol_Hall     '-C 2y (x,y,-x+z)'
_cod_original_formula_sum        'H1 Cl0.227 Fe1 O2'
_cod_database_code               8103512
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
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
O3 O-2 0.2109 0.5 0.1513 1 0.0
Fe1 Fe+3 0.8561 0 0.3384 1 0.0
O4 O-2 0.477 0.5 0.1262 1 0.0
Fe2 Fe+3 0.3405 0 0.1402 1 0.0
Cl1 Cl-1 0 0 0 0.91 0.0
O1 O-2 0.8355 0.5 0.1957 1 0.0
O2 O-2 0.847 0.5 0.4675 1 0.0
