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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008812.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008812
loop_
_publ_author_name
'Levy, H. A.'
'Lisensky, G. C.'
_publ_section_title
;
 Crystal structures of sodium sulfate decahydrate (Glauber's salt) and sodium
 tetraborate decahydrate (borax). Redetermination by neutron diffraction
 Note: anisoU's from ICSD
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              3502
_journal_page_last               3510
_journal_paper_doi               10.1107/S0567740878011504
_journal_volume                  34
_journal_year                    1978
_chemical_compound_source        Synthetic
_chemical_formula_structural     'Na2 B4 O5 (O H)4 (H2 O)8'
_chemical_formula_sum            'B4 H20 Na2 O17'
_chemical_name_mineral           Borax
_chemical_name_systematic        'Sodium borate hydrate *'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 106.623(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.885(1)
_cell_length_b                   10.654(1)
_cell_length_c                   12.206(1)
_cell_volume                     1481.0
_database_code_amcsd             0009647
_exptl_crystal_density_diffrn    1.710
_refine_ls_R_factor_all          0.061
_cod_original_formula_sum        'H20 B4 Na2 O17'
_cod_database_code               1008812
loop_
_space_group_symop_operation_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 a 0. 0. 0. 1. 0 d
Na2 Na1+ 4 e 0. 0.8469(4) 0.25 1. 0 d
B1 B3+ 8 f 0.0853(1) 0.3452(1) 0.2151(1) 1. 0 d
B2 B3+ 8 f 0.0978(1) 0.4566(1) 0.3918(1) 1. 0 d
O1 O2- 4 e 0. 0.2672(2) 0.25 1. 0 d
O2 O2- 8 f 0.1544(1) 0.4194(1) 0.3146(1) 1. 0 d
O3 O2- 8 f 0.0194(1) 0.4346(1) 0.1243(1) 1. 0 d
O4 O2- 8 f 0.1614(1) 0.2712(2) 0.1679(1) 1. 0 d
O5 O2- 8 f 0.1622(1) 0.5163(2) 0.4895(1) 1. 0 d
O6 O2- 8 f 0.1240(1) 0.8463(2) 0.4493(1) 1. 0 d
O7 O2- 8 f 0.1233(1) 0.0009(2) 0.1956(1) 1. 0 d
O8 O2- 8 f 0.1197(1) 0.1647(2) 0.4615(1) 1. 0 d
O9 O2- 8 f 0.1171(1) 0.7049(2) 0.1718(1) 1. 0 d
H1 H1+ 8 f 0.7616(2) 0.2597(3) 0.2807(2) 1. 0 d
H2 H1+ 8 f 0.1127(2) 0.4589(3) 0.0379(2) 1. 0 d
H3 H1+ 8 f 0.3003(3) 0.3857(3) 0.0367(3) 1. 0 d
H4 H1+ 8 f 0.8662(3) 0.2109(3) 0.4875(3) 1. 0 d
H5 H1+ 8 f 0.2984(2) 0.4755(3) 0.3064(3) 1. 0 d
H6 H1+ 8 f 0.1276(3) 0.0909(3) 0.2021(3) 1. 0 d
H7 H1+ 8 f 0.9160(3) 0.1958(3) 0.1158(3) 1. 0 d
H8 H1+ 8 f 0.8064(3) 0.1290(5) 0.0364(4) 1. 0 d
H9 H1+ 8 f 0.4004(4) 0.1177(4) 0.3362(4) 1. 0 d
H10 H1+ 8 f 0.6152(3) 0.2359(4) 0.0967(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
B3+ 3.000
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009647
