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#$Date$
#$Revision$
#$URL$
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#
# 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_9011472
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 = 25 C
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              293
_journal_page_last               304
_journal_volume                  173
_journal_year                    1985
_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                   8.037
_cell_length_b                   8.757
_cell_length_c                   7.7218
_cell_volume                     543.460
_diffrn_ambient_temperature      298.15
_[local]_cod_data_source_file    09954.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Ca B2 Si2 O8'
loop_
_symmetry_equiv_pos_as_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.38555 0.07648 0.25000 0.00651
B 0.25890 0.41920 0.42060 0.00540
Si 0.05333 0.19250 -0.05574 0.00374
O1 0.19291 0.06797 -0.00324 0.00759
O2 0.12632 0.36496 -0.04233 0.00631
O3 0.39965 0.31351 0.07820 0.00621
O4 0.51370 0.66400 0.25000 0.00773
O5 0.18380 0.42820 0.25000 0.00747
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 0.00756 0.00606 0.00589 0.00021 0.00000 0.00000
B 0.00573 0.00579 0.00462 -0.00018 -0.00006 -0.00021
Si 0.00438 0.00357 0.00323 -0.00007 0.00006 -0.00014
O1 0.00812 0.00536 0.00927 0.00250 -0.00230 -0.00151
O2 0.00726 0.00478 0.00692 -0.00143 -0.00239 0.00027
O3 0.00586 0.00730 0.00547 0.00160 0.00154 0.00069
O4 0.00962 0.01045 0.00311 0.00250 0.00000 0.00000
O5 0.00579 0.01259 0.00405 0.00182 0.00000 0.00000