#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/50/9015011.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_9015011
loop_
_publ_author_name
'Miura, H.'
'Kusachi, I.'
_publ_section_title
;
 Crystal structure of sibirskite (CaHBO3) by
 Monte Carlo simulation and Rietveld refinement
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              156
_journal_page_last               160
_journal_paper_doi               10.2465/jmps.071022g
_journal_volume                  103
_journal_year                    2008
_chemical_compound_source        'Fuka, Okayama, Japan'
_chemical_formula_sum            'B Ca H O3'
_chemical_name_mineral           Sibirskite
_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                 119.23
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.643
_cell_length_b                   9.523
_cell_length_c                   3.567
_cell_volume                     256.206
_database_code_amcsd             0013135
_exptl_crystal_density_diffrn    2.590
_cod_original_formula_sum        'Ca B O3 H'
_cod_database_code               9015011
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
_atom_site_attached_hydrogens
_atom_site_type_symbol
Ca 0.21300 -0.00700 0.50800 0.06713 0 Ca
B 0.57400 0.23600 -0.13800 0.02533 0 B
O1 0.07600 0.11800 0.82900 0.06231 0 O
O2 0.70800 0.14700 0.89600 0.04331 0 O
O-H3 0.42800 0.17400 -0.13500 0.08283 1 O
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:44+03:00
;Derived atom types
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013135