#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009532.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_9009532
loop_
_publ_author_name
'Shashkin, D. P.'
'Simonov, M. A.'
'Belov, N. V.'
_publ_section_title
;
 Crystal structure of a new natural borate vimsite Ca[B2O2(OH)4]
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              821
_journal_page_last               824
_journal_volume                  182
_journal_year                    1968
_chemical_formula_sum            'B2 Ca H4 O6'
_chemical_name_mineral           Vimsite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.02
_cell_length_b                   9.71
_cell_length_c                   4.440
_cell_volume                     431.723
_database_code_amcsd             0012447
_exptl_crystal_density_diffrn    2.488
_cod_original_formula_sum        'Ca B2 O6 H4'
_cod_database_code               9009532
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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_type_symbol
_atom_site_attached_hydrogens
Ca 0.00000 0.20800 0.25000 0.01165 Ca 0
B 0.20900 0.07000 0.81300 0.01165 B 0
O1 0.16500 0.04800 0.11400 0.01165 O 0
O-H2 0.35900 0.08400 0.79900 0.01165 O 1
O-H3 0.14200 0.20100 0.70500 0.01165 O 1
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
;
2023-05-10T18:51:53+03:00
;Derived atom types and hydrogen counts
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 0012447
