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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004614.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_9004614
loop_
_publ_author_name
'Callegari, A.'
'Mazzi, F.'
'Tadini, C.'
_publ_section_title
;
 The crystal structure of olshanskyite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              137
_journal_page_last               144
_journal_paper_doi               10.2113/gscanmin.39.1.137
_journal_volume                  39
_journal_year                    2001
_chemical_compound_source        'Fuka mine, Okayama Prefecture, Japan'
_chemical_formula_sum            'B3 Ca2 H13 O13'
_chemical_name_mineral           Olshanskyite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.00
_cell_angle_beta                 94.65
_cell_angle_gamma                107.53
_cell_length_a                   7.953
_cell_length_b                   9.873
_cell_length_c                   7.362
_cell_formula_units_Z            2
_cell_volume                     502.874
_database_code_amcsd             0005707
_exptl_crystal_density_diffrn    2.204
_cod_original_formula_sum        'Ca2 B3 O13 H13'
_cod_database_code               9004614
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
Ca1 0.08117 0.03398 0.25741 0.00950
Ca2 0.11601 0.67181 0.41741 0.01039
B1 0.28400 0.02910 0.63440 0.00836
B2 0.23580 0.28640 0.69110 0.00861
B3 0.52830 0.28740 0.85300 0.00925
O1 0.25900 -0.06830 0.41970 0.01051
O2 0.20030 -0.09010 0.71340 0.01102
O3 0.16840 0.12090 0.64530 0.00988
O4 0.17900 0.30220 0.50270 0.01203
O5 0.12960 0.35930 0.82910 0.01102
O6 0.42970 0.35890 0.75940 0.01001
O7 0.72260 0.35390 0.85680 0.01305
O8 0.49760 0.31710 0.05970 0.01545
O9 0.46930 0.11900 0.73780 0.01013
O10 0.06910 0.17910 0.05410 0.01431
O11 0.35870 0.05240 0.12490 0.02090
O12 -0.05000 0.39180 0.26960 0.01621
O13 0.37050 0.60720 0.51140 0.01912
H1 0.35500 -0.07700 0.37600 0.04306
H2 0.24800 -0.06300 -0.16700 0.03926
H4 0.24600 0.38200 0.49100 0.03926
H5 0.10000 0.30800 -0.09400 0.03673
H7 0.76700 0.44600 -0.04900 0.03293
H8 0.50200 0.41000 0.11500 0.03673
H10 0.18200 0.21900 0.06600 0.04306
H11a 0.42400 0.12800 0.10300 0.05193
H11b 0.43100 0.01000 0.16600 0.05953
H12a -0.00100 0.32000 0.19900 0.05066
H12b -0.14000 0.37900 0.18000 0.04939
H13a 0.42700 0.64800 0.64300 0.04559
H13b 0.45200 0.62400 0.43100 0.04179
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005707
