#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/10/9001023.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_9001023
loop_
_publ_author_name
'Joswig, W.'
'Amthauer, G.'
'Takeuchi, Y.'
_publ_section_title
;
 Neutron-diffraction and Mossbauer spectroscopic study of clintonite
 (xanthophyllite)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1194
_journal_page_last               1197
_journal_volume                  71
_journal_year                    1986
_chemical_formula_sum
'Al3.372 Ca Fe0.158 H2 Mg2.27 O12 Si1.2 Ti0.006'
_chemical_name_mineral           Clintonite-1M
_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                 100.26
_cell_angle_gamma                90
_cell_length_a                   5.2037
_cell_length_b                   9.0126
_cell_length_c                   9.8145
_cell_formula_units_Z            2
_cell_volume                     452.929
_database_code_amcsd             0001045
_exptl_crystal_density_diffrn    3.102
_cod_original_formula_sum
'Ca Mg2.27 Al3.372 Fe.158 Ti.006 Si1.2 O12 H2'
_cod_database_code               9001023
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
Mg1 0.00000 0.50000 0.50000 0.73000
Al1 0.00000 0.50000 0.50000 0.22000
Fe1 0.00000 0.50000 0.50000 0.05000
Mg2 0.50000 0.32982 0.50000 0.77000
Al2 0.50000 0.32982 0.50000 0.23000
Ti2 0.50000 0.32982 0.50000 0.00300
Si3 0.57049 0.16705 0.20976 0.30000
Al3 0.57049 0.16705 0.20976 0.67300
Fe3 0.57049 0.16705 0.20976 0.02700
O1 0.42771 0.00000 0.15161 1.00000
O2 0.86158 0.18853 0.15029 1.00000
O3 0.63088 0.16856 0.38782 1.00000
O4 0.62827 0.50000 0.39774 1.00000
H 0.59660 0.50000 0.30010 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001045
