#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/74/9007453.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_9007453
loop_
_publ_author_name
'Takeuchi, Y.'
'Sadanaga, R.'
_publ_section_title
;
 The crystal structure of xanthophyllite
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              945
_journal_page_last               946
_journal_paper_doi               10.1107/S0365110X59002705
_journal_volume                  12
_journal_year                    1959
_chemical_compound_source        'Chichibu mine, Japan'
_chemical_formula_sum            'Al4 Ca H2 Mg2 O12 Si'
_chemical_name_mineral           Clintonite
_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                 100.1
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.19
_cell_length_b                   9.00
_cell_length_c                   9.74
_cell_volume                     447.905
_database_code_amcsd             0009236
_exptl_crystal_density_diffrn    3.105
_cod_original_formula_sum        'Ca Mg2 Al4 Si O12 H2'
_cod_database_code               9007453
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_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.50000 0.50000 0.00000 1.00000 Ca 0
Mg 0.50000 0.32800 0.50000 1.00000 Mg 0
Al1 0.00000 0.50000 0.50000 1.00000 Al 0
Al2 0.55600 0.17200 0.20500 0.75000 Al 0
Si2 0.55600 0.17200 0.20500 0.25000 Si 0
O1 0.41900 0.00000 0.14000 1.00000 O 0
O2 0.84100 0.18500 0.14000 1.00000 O 0
O3 0.60200 0.16100 0.38300 1.00000 O 0
O-H 0.63200 0.50000 0.39800 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
;
2023-05-10T18:50:44+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 0009236