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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000386.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_9000386
loop_
_publ_author_name
'Phillips, M. W.'
'Gibbs, G. V.'
'Ribbe, P. H.'
_publ_section_title
;
 The crystal structure of danburite: A comparison with anorthite, albite, and
 reedmergnerite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              79
_journal_page_last               85
_journal_volume                  59
_journal_year                    1974
_chemical_formula_sum            'B2 Ca O8 Si2'
_chemical_name_mineral           Danburite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.038
_cell_length_b                   8.752
_cell_length_c                   7.730
_cell_formula_units_Z            4
_cell_volume                     543.794
_database_code_amcsd             0000395
_exptl_crystal_density_diffrn    3.003
_cod_original_formula_sum        'Ca B2 Si2 O8'
_cod_database_code               9000386
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
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 0.00589 0.00466 0.00545 -0.00036 0.00000 0.00000
B1 0.00393 0.00349 0.00484 0.00000 0.00000 0.00000
Si2 0.00327 0.00272 0.00333 0.00000 0.00000 -0.00034
O1 0.00753 0.00504 0.00878 0.00143 -0.00157 -0.00137
O2 0.00687 0.00466 0.00666 -0.00107 -0.00220 -0.00034
O3 0.00589 0.00621 0.00575 0.00071 0.00094 0.00069
O4 0.00916 0.00893 0.00424 0.00178 0.00000 0.00000
O5 0.00589 0.01009 0.00424 0.00107 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.38540 0.07650 0.25000
B1 0.25900 0.41920 0.42010
Si2 0.05330 0.19240 0.94420
O1 0.19300 0.06800 0.99680
O2 0.12630 0.36500 0.95670
O3 0.39980 0.31350 0.07810
O4 0.51360 0.66360 0.25000
O5 0.18380 0.42820 0.25000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000395
