#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/09/9010965.cif $
#------------------------------------------------------------------------------
#
# 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_9010965
loop_
_publ_author_name
'Mori, H.'
'Ito, T.'
_publ_section_title
;
 The structure of vivianite and symplesite
 Locality: Kiura, Japan
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.1107/S0365110X5000001X
_journal_volume                  3
_journal_year                    1950
_chemical_formula_sum            'As2 Fe3 H16 O16'
_chemical_name_mineral           Parasymplesite
_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                 103.83
_cell_angle_gamma                90
_cell_length_a                   10.25
_cell_length_b                   13.48
_cell_length_c                   4.71
_cell_volume                     631.914
_exptl_crystal_density_diffrn    3.098
_cod_original_formula_sum        'Fe3 As2 O16 H16'
_cod_database_code               9010965
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
FeI 0.00000 0.00000 0.00000
FeII 0.00000 0.39000 0.00000
As 0.31500 0.00000 0.41000
OI 0.15500 0.00000 0.35000
OII 0.40000 0.00000 0.75000
OIII 0.36500 0.10000 0.24500
WatI 0.08500 0.11000 0.82000
WatII 0.40000 0.22000 0.75000