#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000312.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_9000312
loop_
_publ_author_name
'Giacovazzo, C.'
'Menchetti, S.'
'Scordari, F.'
_publ_section_title
;
 The crystal structure of tincalconite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              523
_journal_page_last               530
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'B2 H5 Na O6'
_chemical_name_mineral           Tincalconite
_space_group_IT_number           155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   11.09
_cell_length_b                   11.09
_cell_length_c                   21.07
_cell_volume                     2244.183
_database_code_amcsd             0000321
_exptl_crystal_density_diffrn    1.940
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_original_formula_sum        'Na B2 O6 H5'
_cod_database_code               9000312
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na1 0.00000 0.66950 0.50000 Na 0
Na2 0.00000 0.00000 0.50000 Na 0
Na3 0.00000 0.00000 0.09280 Na 0
B1 0.09260 0.26760 0.38250 B 0
B2 0.23850 0.05850 0.28820 B 0
O1 0.00000 0.53340 0.00000 O 0
O2 0.03250 0.29110 0.25260 O 0
O3 0.21290 0.04210 0.35030 O 0
O-H4 0.12810 0.19420 0.42900 O 1
O-H5 0.26300 0.17940 0.25770 O 1
Wat6 0.08850 0.22230 0.13390 O 2
Wat7 0.00000 0.86200 0.00000 O 2
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
;
2023-05-10T18:46:10+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:19:41+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH4' -> 'O-H4'
'OH5' -> 'O-H5'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000321
