#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/09/9010966.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_9010966
loop_
_publ_author_name
'Mori, H.'
'Ito, T.'
_publ_section_title
;
 The structure of vivianite and symplesite
;
_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_compound_source        'Ashio, Japan'
_chemical_formula_sum            'Fe3 H16 O16 P2'
_chemical_name_mineral           Vivianite
_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                 104.50
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.08
_cell_length_b                   13.43
_cell_length_c                   4.70
_cell_volume                     615.993
_database_code_amcsd             0009138
_exptl_crystal_density_diffrn    2.704
_cod_original_formula_sum        'Fe3 P2 O16 H16'
_cod_database_code               9010966
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_attached_hydrogens
FeI 0.00000 0.00000 0.00000 Fe 0
FeII 0.00000 0.39000 0.00000 Fe 0
P 0.31500 0.00000 0.41000 P 0
OI 0.15500 0.00000 0.35000 O 0
OII 0.40000 0.00000 0.75000 O 0
OIII 0.36500 0.10000 0.24500 O 0
WatI 0.08500 0.11000 0.82000 O 2
WatII 0.40000 0.22000 0.75000 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:20:28+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009138