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#$Date: 2024-01-13 03:40:52 +0200 (Sat, 13 Jan 2024) $
#$Revision: 289071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/07/1570776.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_1570776
loop_
_publ_author_name
'Nishiyasu, W.'
'Kyono, A.'
_publ_section_title
;
 Crystal structures of anhydrous borax alpha-Na2B4O7 and gamma-Na2B4O7 and
 ab initio quantum chemical calculations of structural stability on their
 fundamental building blocks
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.2465/jmps.230112
_journal_volume                  118:010
_journal_year                    2023
_chemical_formula_sum            'B4 Na2 O7'
_chemical_name_common            gamma-Na2B4O7
_chemical_name_mineral           gamma-Na2B4O7
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                104.183(4)
_cell_angle_beta                 91.560(4)
_cell_angle_gamma                106.501(4)
_cell_formula_units_Z            6
_cell_length_a                   6.7123(11)
_cell_length_b                   9.6052(17)
_cell_length_c                   13.270(2)
_cell_volume                     791.0(2)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            gamma-Na2B4O7.cif
_cod_data_source_block           Na2B4O7-alpha
_cod_original_formula_sum        'Na2 B4 O7'
_cod_database_code               1570776
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Na1 1.0 0.06927(16) 0.89614(12) 0.79895(8) Uani 0.0205(3) Na
Na2 1.0 0.13520(16) 0.90607(12) 0.30328(9) Uani 0.0220(3) Na
Na3 1.0 0.32567(17) 0.59855(12) 0.97033(8) Uani 0.0218(3) Na
Na4 1.0 0.28965(17) 0.59024(12) 0.47601(8) Uani 0.0221(3) Na
Na5 1.0 0.46081(18) 0.14802(13) 0.11228(9) Uani 0.0267(3) Na
Na6 1.0 0.56849(18) 0.82420(13) 0.38064(10) Uani 0.0301(3) Na
B1 1.0 0.2964(4) 0.4021(3) 0.2806(2) Uani 0.0127(6) B
B2 1.0 0.4567(4) 0.8803(3) 0.1694(2) Uani 0.0105(6) B
B3 1.0 0.6999(4) 0.3977(3) -0.1984(2) Uani 0.0122(6) B
B4 1.0 0.1273(4) 0.3366(3) 0.5853(2) Uani 0.0117(6) B
B5 1.0 0.1781(4) 0.3331(3) 0.0885(2) Uani 0.0124(6) B
B6 1.0 0.5783(4) 0.1253(3) 0.3293(2) Uani 0.0108(6) B
B7 1.0 0.3016(4) 0.2479(3) 0.4221(2) Uani 0.0111(6) B
B8 1.0 0.2364(4) 0.5997(3) 0.6998(2) Uani 0.0126(6) B
B9 1.0 -0.2304(4) 0.6071(3) 0.2235(2) Uani 0.0129(6) B
B10 1.0 -0.0843(4) 0.1495(3) 0.4263(2) Uani 0.0112(6) B
B11 1.0 -0.7631(4) 0.2204(3) -0.0975(2) Uani 0.0109(6) B
B12 1.0 -0.1226(4) 0.1809(3) -0.0452(2) Uani 0.0115(6) B
O1 1.0 0.0922(3) 0.13864(19) 0.37825(13) Uani 0.0136(4) O
O2 1.0 -0.0046(2) 0.85755(19) 0.11837(13) Uani 0.0134(4) O
O3 1.0 0.6971(3) 0.68601(19) 0.46699(13) Uani 0.0126(4) O
O4 1.0 0.7199(3) 0.6396(2) 0.13499(13) Uani 0.0158(4) O
O5 1.0 0.6953(2) 0.72877(19) -0.01488(13) Uani 0.0119(4) O
O6 1.0 -0.0465(3) 0.2642(2) 0.05547(13) Uani 0.0158(4) O
O7 1.0 -0.2895(3) 0.2493(2) 0.28341(14) Uani 0.0155(4) O
O8 1.0 0.3489(3) 0.75369(19) 0.21683(13) Uani 0.0143(4) O
O9 1.0 0.3278(3) 0.55405(19) 0.28697(13) Uani 0.0156(4) O
O10 1.0 0.3412(3) 0.37307(19) 0.37070(14) Uani 0.0152(4) O
O11 1.0 0.7753(3) 0.50038(19) -0.10552(13) Uani 0.0153(4) O
O12 1.0 -0.3328(2) 0.88602(19) 0.15279(13) Uani 0.0127(4) O
O13 1.0 0.2218(3) 0.29653(19) 0.18841(13) Uani 0.0128(4) O
O14 1.0 0.4388(2) 0.01661(18) 0.24138(13) Uani 0.0117(4) O
O15 1.0 0.6634(2) 0.14159(19) -0.06523(13) Uani 0.0133(4) O
O16 1.0 0.0744(3) 0.7573(2) 0.47556(13) Uani 0.0145(4) O
O17 1.0 -0.2856(3) 0.45274(19) 0.21667(14) Uani 0.0151(4) O
O18 1.0 -0.1376(3) 0.70902(19) 0.31446(13) Uani 0.0137(4) O
O19 1.0 0.1314(3) 0.49817(19) 0.60946(13) Uani 0.0138(4) O
O20 1.0 0.4674(3) 0.17982(19) 0.41362(13) Uani 0.0135(4) O
O21 1.0 -0.2707(3) 0.06111(19) 0.37128(13) Uani 0.0126(4) O
