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#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009481.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_9009481
loop_
_publ_author_name
'Sacerdoti, M.'
'Parodi, G. C.'
'Mottana, A.'
'Maras, A.'
'Ventura, G. D.'
_publ_section_title
;
 Asbecasite: crystal structure refinement and crystal chemistry
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              315
_journal_page_last               322
_journal_paper_doi               10.1180/minmag.1993.057.387.14
_journal_volume                  57
_journal_year                    1993
_chemical_formula_sum            'As6 Be2 Ca3 O20 Si2 Ti'
_chemical_name_mineral           Asbecasite
_space_group_IT_number           165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   8.318
_cell_length_b                   8.318
_cell_length_c                   15.264
_cell_formula_units_Z            2
_cell_volume                     914.612
_database_code_amcsd             0014499
_exptl_crystal_density_diffrn    3.674
_cod_original_formula_sum        'Ca3 As6 Ti Si2 Be2 O20'
_cod_database_code               9009481
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,1/2+z
y,-x+y,-z
-x,-x+y,1/2-z
-x+y,-x,z
-x+y,y,1/2+z
-x,-y,-z
y,x,1/2-z
-y,x-y,z
x,x-y,1/2+z
x-y,x,-z
x-y,-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.59210 0.59210 0.75000 0.00830
As 0.01870 0.29500 0.10270 0.00890
Ti 0.00000 0.00000 0.25000 0.00720
Si 0.66667 0.33333 0.07290 0.00850
Be 0.33333 0.66667 0.13090 0.00910
O1 0.89330 0.77850 0.17540 0.01170
O2 0.53620 0.72170 0.17430 0.00990
O3 0.59800 0.46930 0.11610 0.01260
O4 0.33333 0.66667 0.02970 0.01740
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014499
