#------------------------------------------------------------------------------
#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009534.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_9009534
loop_
_publ_author_name
'Shashkin, D. N.'
'Simonov, M. A.'
'Belov, N. V.'
_publ_section_title
;
 Crystal structure of calciborite CaB2O4=Ca2[BO3BO]2
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              345
_journal_page_last               348
_journal_volume                  195
_journal_year                    1970
_chemical_formula_sum            'B2 Ca O4'
_chemical_name_mineral           Calciborite
_space_group_IT_number           56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.38
_cell_length_b                   13.82
_cell_length_c                   5.006
_cell_formula_units_Z            8
_cell_volume                     579.753
_database_code_amcsd             0012450
_exptl_crystal_density_diffrn    2.880
_cod_original_formula_sum        'Ca B2 O4'
_cod_database_code               9009534
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,y,1/2+z
1/2+x,-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 0.38600 0.14300 0.12300 0.00709
B1 0.53700 0.13900 0.62400 0.00709
B2 0.74200 0.05200 0.36500 0.00709
O1 0.39100 0.18500 0.63300 0.00709
O2 0.74200 -0.00900 0.11400 0.00709
O3 0.59600 0.11200 0.36500 0.00709
O4 0.88500 0.11200 0.37800 0.00709
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012450
