#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na1 0.01776 0.01869 0.01574 0.00888 0.00103 0.00103
Na2 0.01355 0.01355 0.02699 0.00654 0.00000 0.00000
Na3 0.03505 0.03505 0.04723 0.01776 0.00000 0.00000
B1 0.01028 0.02009 0.00900 0.01028 0.00205 0.00103
B2 0.01682 0.01122 0.02699 0.00888 0.00410 0.00410
O1 0.00187 0.00607 0.01574 0.00093 -0.00513 -0.00308
O2 0.01449 0.00654 0.02249 0.00000 -0.00718 0.00718
O3 0.02009 0.00888 0.01349 0.00701 0.00308 0.00205
OH4 0.01822 0.00794 0.01349 0.00981 0.00410 0.00205
OH5 0.07944 0.02523 0.03823 0.04019 0.03076 0.02153
Wat6 0.03505 0.03084 0.01125 0.02056 -0.00923 -0.00410
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).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000321