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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000290.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_9000290
loop_
_publ_author_name
'Cooper, W. F.'
'Larsen, F. K.'
'Coppens, P.'
'Giese, R. F.'
_publ_section_title
;
 Electron population analysis of accurate diffraction data. V. Structure and
 one-center charge refinement of the light-atom mineral kernite,
 Na2B4O6(OH)2.3H2O
 high order refinement
;
_journal_name_full               'American Mineralogist'
_journal_page_first              21
_journal_page_last               31
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'B4 Na2 O11'
_chemical_name_mineral           Kernite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.861
_cell_angle_gamma                90
_cell_length_a                   7.0172
_cell_length_b                   9.1582
_cell_length_c                   15.6774
_cell_formula_units_Z            4
_cell_volume                     953.409
_database_code_amcsd             0000299
_exptl_crystal_density_diffrn    1.848
_cod_original_formula_sum        'Na2 B4 O11'
_cod_database_code               9000290
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 0.31955 0.46475 0.31101
Na2 0.18630 0.36643 0.07250
B1 0.55273 0.16795 0.42167
B2 0.55341 0.23234 0.26876
B3 0.57436 0.48043 0.19985
B4 0.86821 0.31364 0.24187
O1 0.51303 0.02489 0.39723
O2 0.44005 0.09874 0.24093
O3 0.76703 0.20541 0.26847
O4 0.46474 0.35118 0.20878
O5 0.79135 0.44849 0.21502
O6 0.06237 0.29048 0.23979
O7 0.58424 0.29343 0.01027
O8 0.77571 0.03319 0.06818
O9 0.56505 0.27295 0.36308
O10 0.03858 0.06198 0.41477
O11 0.16766 0.11746 0.07650
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000299
