#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/82/9008267.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_9008267
loop_
_publ_author_name
'Sahl, K.'
'Chatterjee, N. D.'
_publ_section_title
;
 The crystal structure of bicchulite, Ca2[Al2SiO6](OH)2
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              35
_journal_page_last               41
_journal_volume                  146
_journal_year                    1977
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Ca2 H2 O8 Si'
_chemical_name_mineral           Bicchulite
_space_group_IT_number           217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.825
_cell_length_b                   8.825
_cell_length_c                   8.825
_cell_formula_units_Z            4
_cell_volume                     687.297
_database_code_amcsd             0010796
_exptl_crystal_density_diffrn    2.824
_cod_original_formula_sum        'Ca2 (Al2 Si) O8 H2'
_cod_database_code               9008267
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-z,x,-y
1/2-z,1/2+x,1/2-y
-y,z,-x
1/2-y,1/2+z,1/2-x
-x,y,-z
1/2-x,1/2+y,1/2-z
x,-z,-y
1/2+x,1/2-z,1/2-y
z,-y,-x
1/2+z,1/2-y,1/2-x
y,-x,-z
1/2+y,1/2-x,1/2-z
x,z,y
1/2+x,1/2+z,1/2+y
z,y,x
1/2+z,1/2+y,1/2+x
y,x,z
1/2+y,1/2+x,1/2+z
-z,-x,y
1/2-z,1/2-x,1/2+y
-y,-z,x
1/2-y,1/2-z,1/2+x
-x,-y,z
1/2-x,1/2-y,1/2+z
z,-x,-y
1/2+z,1/2-x,1/2-y
y,-z,-x
1/2+y,1/2-z,1/2-x
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,z,-y
1/2-x,1/2+z,1/2-y
-z,y,-x
1/2-z,1/2+y,1/2-x
-y,x,-z
1/2-y,1/2+x,1/2-z
-x,-z,y
1/2-x,1/2-z,1/2+y
-z,-y,x
1/2-z,1/2-y,1/2+x
-y,-x,z
1/2-y,1/2-x,1/2+z
z,x,y
1/2+z,1/2+x,1/2+y
y,z,x
1/2+y,1/2+z,1/2+x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca 0.14400 0.14400 0.14400 1.00000 0.00887
Al 0.25000 0.50000 0.00000 0.66667 0.00633
Si 0.25000 0.50000 0.00000 0.33333 0.00633
O 0.14900 0.14900 0.42400 1.00000 0.01900
O-H 0.38200 0.38200 0.38200 1.00000 0.01900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010796
