#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/14/9011475.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_9011475
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 = 618 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                   8.078
_cell_length_b                   8.786
_cell_length_c                   7.762
_cell_formula_units_Z            4
_cell_volume                     550.895
_database_code_amcsd             0010949
_diffrn_ambient_temperature      891.15
_exptl_crystal_density_diffrn    2.964
_cod_original_formula_sum        'Ca B2 Si2 O8'
_cod_database_code               9011475
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 0.02446 0.01955 0.02167 -0.00079 0.00000 0.00000
B 0.01554 0.01369 0.01221 -0.00036 0.00000 0.00000
Si 0.01322 0.00993 0.01099 -0.00022 0.00025 -0.00014
O1 0.02281 0.01447 0.02930 0.00683 -0.00540 -0.00345
O2 0.02116 0.01251 0.02259 -0.00467 -0.00762 0.00138
O3 0.01719 0.02034 0.01679 0.00431 0.00476 0.00311
O4 0.02777 0.02816 0.01221 0.00863 0.00000 0.00000
O5 0.01752 0.03715 0.01190 0.00539 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 0.38810 0.07670 0.25000 0.02186
B 0.26080 0.41890 0.42030 0.01391
Si 0.05489 0.19258 -0.05643 0.01139
O1 0.19380 0.06810 -0.00520 0.02228
O2 0.12730 0.36460 -0.04120 0.01878
O3 0.40240 0.31450 0.07730 0.01814
O4 0.51160 0.66660 0.25000 0.02263
O5 0.18650 0.42590 0.25000 0.02213
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010949
