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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/9/01/18/9011897.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_9011897
loop_
_publ_author_name
'Simonov, M. A.'
'Egorov-Tismenko Y K'
'Kazanskaya, E. V.'
'Belokoneva, E. L.'
'Belov, N. V.'
_publ_section_title
;
 The hydrogen bonds in the crystal structure of the niphontovite
 Ca2/B5O3(OH)6/2*2H2O
;
_journal_name_full               'Soviet Physics Doklady'
_journal_page_first              159
_journal_page_last               161
_journal_volume                  23
_journal_year                    1978
_chemical_formula_sum            'B6 Ca3 H16 O20'
_chemical_name_mineral           Nifontovite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-B 2b'
_symmetry_space_group_name_H-M   'B 1 1 2/b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                118.40
_cell_length_a                   13.119
_cell_length_b                   13.445
_cell_length_c                   9.526
_cell_formula_units_Z            4
_cell_volume                     1478.023
_database_code_amcsd             0015605
_exptl_crystal_density_diffrn    2.342
_cod_original_formula_sum        'Ca3 B6 O20 H16'
_cod_database_code               9011897
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,y,1/2+z
-x,1/2-y,z
1/2-x,1/2-y,1/2+z
x,1/2+y,-z
1/2+x,1/2+y,1/2-z
-x,-y,-z
1/2-x,-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.00000 0.25000 0.24378 0.00646
Ca2 0.33830 0.57045 0.90893 0.00709
B1 0.26060 0.16800 0.34020 0.00747
B2 0.09160 0.15770 0.47340 0.00671
B3 0.24280 0.34300 0.34880 0.00684
O1 0.17820 0.11930 0.45810 0.00785
O2 0.13840 0.27700 0.43670 0.00684
O3 0.30500 0.45860 0.40950 0.00912
O4 0.01070 0.40540 0.37710 0.00937
O5 0.31800 0.29100 0.34400 0.00747
O6 0.34350 0.12300 0.34250 0.01039
O7 0.45950 0.36630 0.11560 0.00937
O8 0.20370 0.11870 0.20460 0.01267
O9 0.01860 0.13960 0.04600 0.01545
O10 0.19940 0.35140 0.20610 0.00912
H1 0.81300 0.00600 0.14100 0.08359
H2 0.97700 0.02900 0.37600 0.10385
H3 0.41500 0.17200 0.40500 0.12412
H4 0.59600 0.17100 0.19700 0.07472
H5 0.14200 0.13000 0.16100 0.11525
H6 0.55400 0.15700 0.47100 0.07219
H7 0.96400 0.07500 0.03200 0.05319
H8 0.76600 0.15000 0.13600 0.11145
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015605
