#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000295.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_9000295
loop_
_publ_author_name
'Cannillo, E.'
'Dal Negro, A.'
'Ungaretti, L.'
_publ_section_title
;
 The crystal structure of ezcurrite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              110
_journal_page_last               115
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'B5 H5 Na2 O12'
_chemical_name_mineral           Ezcurrite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.75
_cell_angle_beta                 107.50
_cell_angle_gamma                71.52
_cell_length_a                   8.598
_cell_length_b                   9.570
_cell_length_c                   6.576
_cell_formula_units_Z            2
_cell_volume                     484.714
_database_code_amcsd             0000304
_exptl_crystal_density_diffrn    2.035
_cod_original_cell_volume        484.713
_cod_original_formula_sum        'Na2 B5 H5 O12'
_cod_database_code               9000295
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-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 0.89880 0.37000 0.03730 0.02292
Na2 0.58600 0.15190 0.56160 0.03648
B1 0.33330 0.16080 0.14630 0.01330
B2 0.25660 0.28500 -0.17770 0.01418
B3 0.45800 0.36070 0.15600 0.01621
B4 -0.04850 0.37100 -0.37610 0.01444
B5 0.15900 0.26230 -0.58120 0.01203
H1 0.51800 -0.04500 0.16700 0.03800
H2 0.59300 0.50700 0.18600 0.03800
H3 -0.29200 0.42800 -0.48100 0.03800
H4 0.78100 -0.02100 0.28800 0.06333
H5 0.74900 0.08700 0.91900 0.06333
O1 0.17560 0.22440 0.21690 0.01482
O2 0.41100 0.01180 0.21300 0.01710
O3 0.29820 0.15100 -0.08670 0.01292
O4 0.45080 0.25640 0.25270 0.01697
O5 0.56660 0.44760 0.26760 0.02457
O6 0.36270 0.38650 -0.04740 0.01697
O7 0.07780 0.37270 -0.18680 0.01532
O8 0.28460 0.24890 -0.39910 0.01494
O9 -0.20720 0.41560 -0.35080 0.02533
O10 -0.01130 0.32590 -0.56950 0.01862
O11 0.82650 0.05470 0.40410 0.05155
O12 0.82610 0.14400 0.97320 0.09220
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000304
