#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/19/9011922.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_9011922
loop_
_publ_author_name
'Simonov, M. A.'
'Yamnova, N. A.'
'Kazanskaya, E. V.'
'Egorov-Tismenko Yu K'
'Belov, N. V.'
_publ_section_title
;
 Crystal structure of Ca(B(OH)4)2(H2O)2
 Note: Data is transformed from 1st setting to 2nd setting
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              1337
_journal_page_last               1340
_journal_volume                  228
_journal_year                    1976
_chemical_formula_sum            'B2 Ca H12 O10'
_chemical_name_mineral           Hexahydroborite
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.21
_cell_angle_gamma                90
_cell_length_a                   8.006
_cell_length_b                   6.649
_cell_length_c                   8.012
_cell_formula_units_Z            2
_cell_volume                     413.444
_database_code_amcsd             0012453
_exptl_crystal_density_diffrn    1.878
_cod_original_formula_sum        'Ca B2 O10 H12'
_cod_database_code               9011922
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,-z
1/2+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 0.75000 -0.03140 0.00000 0.01089
B 0.93130 -0.72920 0.81880 0.01229
O1 0.86980 -0.52290 0.77850 0.01836
O2 0.96650 -0.77740 0.00760 0.01570
O3 0.09820 -0.75100 0.77560 0.01558
O4 0.80730 -0.88290 0.73440 0.01583
O5 0.95640 -0.21110 0.57880 0.02381
H1 0.29300 -0.14900 0.33900 0.10512
H2 0.42000 -0.76700 0.34400 0.06839
H3 0.01100 -0.67800 0.08100 0.07852
H4 0.06800 -0.67400 0.37900 0.10512
H5 0.10300 -0.88600 0.38100 0.10385
H6 0.23500 -0.51000 0.21600 0.05573
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012453
