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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/18/9011868.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_9011868
loop_
_publ_author_name
'Kazanskaya, E. V.'
'Chemodina, T. N.'
'Egorov-Tismenko Y K'
'Simonov, M. A.'
'Belov, N. V.'
_publ_section_title
;
 Refined crystal structure of pentahydroborite Ca(B2O(OH)6)*(H2O)2
;
_journal_name_full               'Soviet Physics Crystallography'
_journal_page_first              35
_journal_page_last               36
_journal_volume                  22
_journal_year                    1977
_chemical_formula_sum            'B2 Ca H10 O9'
_chemical_name_mineral           Pentahydroborite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.62
_cell_angle_beta                 111.19
_cell_angle_gamma                73.44
_cell_length_a                   7.845
_cell_length_b                   6.525
_cell_length_c                   8.124
_cell_formula_units_Z            2
_cell_volume                     354.887
_database_code_amcsd             0015573
_exptl_crystal_density_diffrn    2.019
_cod_original_formula_sum        'Ca B2 O9 H10'
_cod_database_code               9011868
loop_
_space_group_symop_operation_xyz
x,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 0.00030 0.40340 0.23460 ?
B1 0.68100 0.37700 0.84700 ?
B2 0.00300 0.15300 0.79800 ?
O4 0.85430 0.35020 0.80840 ?
O1 0.05890 0.06550 0.30950 ?
O2 0.11550 0.14300 0.98540 ?
O3 0.11430 0.20100 0.70370 ?
O5 0.71800 0.29890 0.00880 ?
O6 0.53780 0.25930 0.68730 ?
O7 0.40500 0.37980 0.11640 ?
O8 0.79250 0.49120 0.44490 ?
O9 0.59000 0.13990 0.35300 ?
H1 0.08900 0.07800 0.43600 0.10132
H2 0.16600 0.02200 0.98900 0.15198
H3 0.76400 0.90400 0.28200 0.21531
H4 0.61400 0.27400 0.05300 0.10132
H5 0.75600 0.35500 0.42100 0.11399
H6 0.70000 0.60300 0.40000 0.11399
H7 0.31100 0.32400 0.05300 0.06333
H8 0.47000 0.87300 0.30100 0.10132
H9 0.56700 0.18600 0.47700 0.06333
H10 0.53000 0.23900 0.27700 0.05066
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015573
