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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011477.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_9011477
loop_
_publ_author_name
'Sugiyama, K.'
'Takeuchi, Y.'
_publ_section_title
;Unusual thermal expansion of a B-O-bond in the structure of danburite
 CaB2Si2O8 Locality: Toroku mine, Miyazaki Prefecture, Japan Note: AnisoB's
 from ICSD Sample: T = 910 C
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              293
_journal_page_last               304
_journal_volume                  173
_journal_year                    1985
_chemical_compound_source        'Toroku mine, Miyazaki Prefecture, Japan'
_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                   8.101
_cell_length_b                   8.801
_cell_length_c                   7.786
_cell_formula_units_Z            4
_cell_volume                     555.118
_database_code_amcsd             0010951
_diffrn_ambient_temperature      1183.15
_exptl_crystal_density_diffrn    2.942
_cod_original_formula_sum        'Ca B2 Si2 O8'
_cod_database_code               9011477
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 0.03291 0.02590 0.02979 -0.00108 0.00000 0.00000
B 0.01862 0.01648 0.01873 -0.00108 -0.00032 -0.00104
Si 0.01662 0.01264 0.01505 -0.00029 -0.00022 -0.00073
O1 0.03158 0.01884 0.03808 0.00939 -0.00735 -0.00555
O2 0.02892 0.01530 0.02856 -0.00542 -0.00991 0.00174
O3 0.02228 0.02590 0.02027 0.00614 0.00607 0.00278
O4 0.03724 0.03492 0.01536 0.00867 0.00000 0.00000
O5 0.02261 0.04552 0.01566 0.00686 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.38920 0.07680 0.25000 0.02948
B 0.26190 0.41860 0.41970 0.01788
Si 0.05564 0.19260 -0.05649 0.01478
O1 0.19440 0.06840 -0.00610 0.02943
O2 0.12810 0.36410 -0.04040 0.02432
O3 0.40320 0.31510 0.07660 0.02384
O4 0.51020 0.66760 0.25000 0.02912
O5 0.18820 0.42500 0.25000 0.02793
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010951
