#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$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_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
Na1 0.00000 0.00000 0.00000 0.02026
Na2 0.00000 0.84500 0.25000 0.02026
B1 0.08500 0.34500 0.21700 0.02026
B2 0.09500 0.45400 0.39000 0.02026
O1 0.00000 0.26500 0.25000 0.02026
O2 0.15400 0.41900 0.31400 0.02026
O3 0.01800 0.43500 0.12300 0.02026
O-H4 0.16100 0.26900 0.16700 0.02026
O-H5 0.16300 0.51100 0.49100 0.02026
Wat6 0.12300 0.84600 0.45000 0.02026
Wat7 0.12500 0.00200 0.19600 0.02026
Wat8 0.11900 0.16500 0.45900 0.02026
Wat9 0.11600 0.70700 0.17100 0.02026