#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007596.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_9007596
loop_
_publ_author_name
'Corazza, E.'
_publ_section_title
;
 The crystal structure of kurnakovite: a refinement
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2194
_journal_page_last               2199
_journal_paper_doi               10.1107/S0567740874006728
_journal_volume                  30
_journal_year                    1974
_chemical_compound_source        'California, USA'
_chemical_formula_sum            'B3 H15 Mg O13'
_chemical_name_mineral           Kurnakovite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.846
_cell_angle_beta                 108.981
_cell_angle_gamma                105.581
_cell_length_a                   8.3479
_cell_length_b                   10.6068
_cell_length_c                   6.4447
_cell_formula_units_Z            2
_cell_volume                     501.239
_database_code_amcsd             0009513
_exptl_crystal_density_diffrn    1.854
_cod_original_formula_sum        'Mg B3 O13 H15'
_cod_database_code               9007596
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
Mg1 0.65300 0.23210 0.80150 0.00887
B1 0.76900 0.22740 0.35090 0.00963
B2 0.11050 0.35290 0.50080 0.00925
B3 0.98260 0.10530 0.31160 0.00950
O1 0.92150 0.32120 0.91910 0.02254
O2 0.59430 0.40910 0.77610 0.01925
O3 0.38330 0.13490 0.66850 0.01684
O4 0.66970 0.03510 0.80770 0.01431
O5 0.65060 0.19260 0.47370 0.01267
O6 0.67130 0.26320 0.14150 0.01570
O7 0.80960 0.10300 0.26750 0.01127
O8 0.93340 0.33390 0.50570 0.01140
O9 0.14960 0.44020 0.35460 0.01494
O10 0.24960 0.40930 0.73480 0.02064
O11 0.12840 0.22140 0.41300 0.01305
O12 0.01600 0.98860 0.24860 0.01748
O13 0.28690 0.24340 0.05220 0.02520
H1 0.99400 0.35900 0.06000 0.01393
H2 0.96400 0.33500 0.81000 0.02280
H3 0.66800 0.47300 0.73600 0.01267
H4 0.49100 0.42000 0.74500 0.01393
H5 0.31400 0.17400 0.59700 0.02913
H6 0.32800 0.05800 0.69500 0.01646
H7 0.75200 0.02700 0.76000 0.01520
H8 0.70200 0.03900 0.94200 0.02026
H9 0.56200 0.13700 0.39900 0.01393
H10 0.59000 0.26600 0.14500 0.02280
H11 0.12800 0.49800 0.40600 0.03546
H12 0.26100 0.48300 0.79600 0.02280
H13 0.93700 0.92600 0.18600 0.02660
H14 0.26300 0.25700 0.15900 0.03166
H15 0.26900 0.29800 0.97300 0.03166
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009513
