#------------------------------------------------------------------------------
#$Date$
#$Revision$
#$URL$
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9012466
loop_
_publ_author_name
'Morosin, B.'
'Graeber, E. J.'
_publ_section_title
;
 Crystal structures of manganese(II) and iron(II) chloride dihydrate
 Locality: synthetic
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              898
_journal_page_last               901
_journal_volume                  42
_journal_year                    1965
_chemical_formula_sum            'Cl2 Fe H4 O2'
_chemical_name_mineral           Rokuhnite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.18
_cell_angle_gamma                90
_cell_length_a                   7.355
_cell_length_b                   8.548
_cell_length_c                   3.637
_cell_volume                     226.334
_[local]_cod_data_source_file    12427.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Fe Cl2 O2 H4'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe 0.00000 0.00000 0.00000 ?
Cl 0.23866 0.00000 0.55844 ?
O 0.00000 0.24273 0.00000 ?
H 0.09640 0.32600 0.09900 0.04661
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe 0.02596 0.02608 0.02328 0.00000 0.00066 0.00000
Cl 0.02579 0.03672 0.02064 0.00000 0.00120 0.00000
O 0.03952 0.02549 0.04091 0.00000 -0.01972 0.00000