#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/26/9012623.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_9012623
loop_
_publ_author_name
'Yamnova, N. A.'
'Egorov-Tismenko Y K'
'Malinko, S. V.'
'Pushcharovskii, D. Y.'
'Dorokhova, G. I.'
_publ_section_title
;
 Crystal structure of a new natural calcium hydroborate Ca[B3O4(OH)3]
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              991
_journal_page_last               993
_journal_volume                  39
_journal_year                    1994
_chemical_compound_source        'Belgrade, Serbia, Yugoslavia'
_chemical_formula_sum            'B3 Ca H3 O7'
_chemical_name_mineral           Jarandolite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.33
_cell_angle_gamma                90
_cell_length_a                   8.386
_cell_length_b                   8.142
_cell_length_c                   7.249
_cell_formula_units_Z            4
_cell_volume                     489.731
_database_code_amcsd             0012346
_exptl_crystal_density_diffrn    2.543
_cod_original_formula_sum        'Ca B3 O7 H3'
_cod_database_code               9012623
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+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 0.88831 0.20828 0.07616 0.00861
B1 0.66810 0.03900 0.31100 0.00709
B2 0.11320 0.14800 0.77940 0.00785
B3 0.21690 0.19180 0.48530 0.00798
O-h1 0.61830 0.22300 0.92460 0.00912
O2 0.25460 0.04470 0.83170 0.00811
O3 0.74060 0.20730 0.33940 0.00975
O-h4 0.49440 0.05550 0.24520 0.00887
O-h5 0.96400 0.04630 0.79630 0.01127
O6 0.10500 0.22440 0.59800 0.01102
O7 0.30730 0.05050 0.50920 0.00899
H1 0.43500 0.05900 0.33400 0.03420
H2 0.89700 0.04000 0.69900 0.04686
H3 0.58600 0.12600 0.87000 0.08866
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012346
