#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/38/9013889.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_9013889
loop_
_publ_author_name
'Ito, T.'
'Mori, H.'
_publ_section_title
;
 The crystal structure of ludlamite
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              412
_journal_page_last               416
_journal_paper_doi               10.1107/S0365110X51001367
_journal_volume                  4
_journal_year                    1951
_chemical_compound_source        'Ashio, Japan'
_chemical_formula_sum            'Fe3 H8 O12 P2'
_chemical_name_mineral           Ludlamite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.45
_cell_length_b                   4.65
_cell_length_c                   9.25
_cell_volume                     449.481
_database_code_amcsd             0009144
_exptl_crystal_density_diffrn    3.174
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'Fe3 P2 O12 H8'
_cod_database_code               9013889
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-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
Fe1 0.00000 0.00000 0.00000 Fe 0
Fe2 0.17000 0.08000 0.32800 Fe 0
P 0.45500 0.96000 0.23300 P 0
O1 0.03600 0.82000 0.19800 O 0
O2 0.40800 0.19000 0.10200 O 0
O3 0.32500 0.86000 0.29000 O 0
O4 0.03500 0.38000 0.36000 O 0
Wat1 0.16200 0.27000 0.11200 O 2
Wat2 0.33200 0.38000 0.44600 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:54:45+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 0009144
