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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$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_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
Ca 0.50000 0.50000 0.00000 1.00000
Mg 0.50000 0.32800 0.50000 1.00000
Al1 0.00000 0.50000 0.50000 1.00000
Al2 0.55600 0.17200 0.20500 0.75000
Si2 0.55600 0.17200 0.20500 0.25000
O1 0.41900 0.00000 0.14000 1.00000
O2 0.84100 0.18500 0.14000 1.00000
O3 0.60200 0.16100 0.38300 1.00000
O-H 0.63200 0.50000 0.39800 1.00000