#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015567.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_9015567
loop_
_publ_author_name
'Morimoto, N.'
_publ_section_title
;
 The crystal structure of borax
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              1
_journal_page_last               18
_journal_paper_doi               10.2465/minerj1953.2.1
_journal_volume                  2
_journal_year                    1956
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B4 H20 Na2 O17'
_chemical_name_mineral           Borax
_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                 106.68
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.858
_cell_length_b                   10.674
_cell_length_c                   12.197
_cell_volume                     1478.843
_database_code_amcsd             0019358
_exptl_crystal_density_diffrn    1.713
_cod_original_formula_sum        'Na2 B4 O17 H20'
_cod_database_code               9015567
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
Na1 0.00000 0.00000 0.00000 0.02026 Na 0
Na2 0.00000 0.84500 0.25000 0.02026 Na 0
B1 0.08500 0.34500 0.21700 0.02026 B 0
B2 0.09500 0.45400 0.39000 0.02026 B 0
O1 0.00000 0.26500 0.25000 0.02026 O 0
O2 0.15400 0.41900 0.31400 0.02026 O 0
O3 0.01800 0.43500 0.12300 0.02026 O 0
O-H4 0.16100 0.26900 0.16700 0.02026 O 1
O-H5 0.16300 0.51100 0.49100 0.02026 O 1
Wat6 0.12300 0.84600 0.45000 0.02026 O 2
Wat7 0.12500 0.00200 0.19600 0.02026 O 2
Wat8 0.11900 0.16500 0.45900 0.02026 O 2
Wat9 0.11600 0.70700 0.17100 0.02026 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
;
2023-05-10T18:56:10+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 0019358
