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#$Date: 2023-05-16 11:05:35 +0300 (Tue, 16 May 2023) $
#$Revision: 283803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/66/2106666.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2106666
loop_
_publ_author_name
'Corazza, E.'
'Menchetti, S.'
'Sabelli, C.'
_publ_section_title
;
 The crystal structure of Na3 B3 O5 (O H)2
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1993
_journal_page_last               1997
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'B3 H2 Na3 O7'
_chemical_name_systematic        '(Na2 O)3 (B2 O3)3 (H2 O)2'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.923
_cell_length_b                   7.152
_cell_length_c                   9.548
_cell_volume                     609.328
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Corazza_ACBCAR_1975_56.cif
_cod_data_source_block           H4B6Na6O14
_cod_depositor_comments
;

2023-05-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_units_Z            2
_cod_original_cell_volume        609.3276
_cod_original_formula_sum        'H4 B6 Na6 O14'
_cod_database_code               2106666
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O3 O-2 0.62712 0.25 0.10239 1 0.0
B3 B+3 0.32457 0.25 0.01941 1 0.0
B2 B+3 0.59687 0.25 -0.04128 1 0.0
O6 O-2 0.18312 0.25 -0.02559 1 0.0
Na2 Na+1 0.53606 0.75 0.33138 1 0.0
H1 H+1 0.578 0.392 0.374 1 0.0
O2 O-2 0.36184 0.25 0.15959 1 0.0
Na1 Na+1 0.27174 0.50189 0.3025 1 0.0
O5 O-2 0.44165 0.25 -0.07923 1 0.0
O1 O-2 0.53287 0.41888 0.305 1 0.0
B1 B+3 0.51456 0.25 0.21562 1 0.0
O4 O-2 0.70061 0.25 -0.13946 1 0.0
