#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/06/9000654.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_9000654
loop_
_publ_author_name
'Fujino, K.'
'Takeuchi, Y.'
_publ_section_title
;
 Crystal chemistry of titanian chondrodite and titanian clinohumite of
 high-pressure origin
;
_journal_name_full               'American Mineralogist'
_journal_page_first              535
_journal_page_last               543
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum            'Fe0.59 H2 Mg3.97 O10 Si2 Ti0.44'
_chemical_name_mineral           Chondrodite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2xab'
_symmetry_space_group_name_H-M   'P 21/b 1 1'
_cell_angle_alpha                109.333
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.727
_cell_length_b                   10.318
_cell_length_c                   7.9053
_cell_volume                     363.825
_database_code_amcsd             0000667
_exptl_crystal_density_diffrn    3.365
_cod_original_formula_sum        'Mg3.97 Fe.59 Ti.44 Si2 O10 H2'
_cod_database_code               9000654
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_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mg1 0.50000 0.00000 0.50000 0.91000 Mg 0
Fe1 0.50000 0.00000 0.50000 0.09000 Fe 0
Mg2 0.01538 0.17316 0.30648 0.87000 Mg 0
Fe2 0.01538 0.17316 0.30648 0.12000 Fe 0
Ti2 0.01538 0.17316 0.30648 0.01000 Ti 0
Mg3 0.49525 0.89343 0.07466 0.66000 Mg 0
Fe3 0.49525 0.89343 0.07466 0.13000 Fe 0
Ti3 0.49525 0.89343 0.07466 0.21000 Ti 0
Si 0.07499 0.14380 0.70431 1.00000 Si 0
O1 0.77728 0.00071 0.29554 1.00000 O 0
O2 0.72461 0.24271 0.12284 1.00000 O 0
O3 0.22378 0.16998 0.53152 1.00000 O 0
O4 0.26619 0.85625 0.29560 1.00000 O 0
O-H 0.25658 0.05534 0.09607 1.00000 O 1
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
;
2023-05-10T18:46:35+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:19:46+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH' -> 'O-H'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000667
