#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9008292.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9008292
loop_
_publ_author_name
'Sahl K'
_publ_section_title
;
 Refinement of the crystal structure of bicchulite, Ca2[Al2SiO6](OH)2
 Locality: synthetic
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              13
_journal_page_last               21
_journal_volume                  152
_journal_year                    1980
_chemical_formula_sum            'Al2 Ca2 H2 O8 Si'
_[local]_cod_chemical_formula_sum_orig 'Ca2 (Si Al2) O8 H2'
_chemical_name_mineral           Bicchulite
_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_volume                     687.297
loop_
_symmetry_equiv_pos_as_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
Ca 0.14340 0.14340 0.14340 1.00000
Si 0.25000 0.50000 0.00000 0.33333
Al 0.25000 0.50000 0.00000 0.66667
O 0.14070 0.14070 0.42200 1.00000
O-h 0.38450 0.38450 0.38450 1.00000
H 0.32800 0.32800 0.32800 1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.00963 0.00963 0.00963 -0.00316 -0.00316 -0.00316
Si 0.00592 0.00631 0.00631 0.00000 0.00000 0.00000
Al 0.00592 0.00631 0.00631 0.00000 0.00000 0.00000
O 0.01263 0.01263 0.01065 0.00118 0.00079 0.00079
Oh 0.01184 0.01184 0.01184 -0.00592 -0.00592 -0.00592