#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/74/9017456.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_9017456
loop_
_publ_author_name
'Simonov, M. A.'
'Kazanskaya, E. V.'
'Egorov-Tismenko Y K'
'Zhelezi, E. P.'
'Belov, N. V.'
_publ_section_title
;
 Refinement of the crystal-structure of frolovite, Ca[B(OH)4]2
 Note: T = -140 C
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              91
_journal_page_last               94
_journal_volume                  230
_journal_year                    1976
_chemical_formula_sum            'B2 Ca H8 O8'
_chemical_name_mineral           Frolovite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.24
_cell_angle_beta                 101.54
_cell_angle_gamma                107.92
_cell_length_a                   7.745
_cell_length_b                   5.667
_cell_length_c                   8.102
_cell_formula_units_Z            2
_cell_volume                     289.121
_database_code_amcsd             0019822
_diffrn_ambient_temperature      133.15
_exptl_crystal_density_diffrn    2.272
_cod_data_source_file            inputs/fixed/downloads/14/14974.cif
_cod_data_source_block           14974
_cod_original_formula_sum        'Ca B2 O8 H8'
_cod_database_code               9017456
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 0.23651 0.01813 0.18818 0.00456
B1 0.02870 0.40760 0.23530 0.00659
B2 0.43830 0.31490 0.71190 0.00608
O1 0.06600 0.70800 0.30160 0.00735
O2 0.08300 0.29480 0.06540 0.00684
O3 0.14330 0.37390 0.38590 0.00760
O4 0.18200 0.77240 0.83060 0.00709
O5 0.23840 0.14140 0.68250 0.00773
O6 0.42430 0.73530 0.16060 0.00646
O7 0.46750 0.22880 0.52670 0.00646
O8 0.48580 0.62360 0.80920 0.00671
H1 0.02000 0.29200 0.68800 0.12792
H2 0.19100 0.41600 0.07800 0.03673
H3 0.23200 0.48500 0.41500 0.15198
H4 0.79300 0.10700 0.20200 0.04433
H5 0.18300 0.02700 0.58100 0.03800
H6 0.54100 0.27700 0.92900 0.03800
H7 0.49800 0.15000 0.52000 0.16465
H8 0.60900 0.34600 0.20400 0.03420
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019822
