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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/9/01/14/9011474.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_9011474
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 = 407 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                   8.061
_cell_length_b                   8.777
_cell_length_c                   7.745
_cell_formula_units_Z            4
_cell_volume                     547.970
_database_code_amcsd             0010948
_diffrn_ambient_temperature      680.15
_exptl_crystal_density_diffrn    2.980
_cod_original_formula_sum        'Ca B2 Si2 O8'
_cod_database_code               9011474
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 0.01860 0.01506 0.01702 -0.00054 0.00000 0.00000
B 0.01218 0.01132 0.01246 0.00000 0.00063 -0.00034
Si 0.01011 0.00800 0.00900 -0.00032 0.00016 -0.00017
O1 0.01909 0.01171 0.02279 0.00573 -0.00411 -0.00310
O2 0.01580 0.01015 0.01823 -0.00323 -0.00569 0.00172
O3 0.01284 0.01522 0.01459 0.00287 0.00253 0.00276
O4 0.02173 0.02107 0.00972 0.00645 0.00000 0.00000
O5 0.01383 0.02732 0.00972 0.00502 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 0.38733 0.07669 0.25000 0.01692
B 0.25990 0.41900 0.42060 0.01194
Si 0.05432 0.19252 -0.05619 0.00904
O1 0.19350 0.06830 -0.00450 0.01779
O2 0.12700 0.36460 -0.04130 0.01468
O3 0.40160 0.31430 0.07760 0.01425
O4 0.51170 0.66580 0.25000 0.01759
O5 0.18570 0.42700 0.25000 0.01698
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010948
