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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/10/9011013.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_9011013
loop_
_publ_author_name
'Paton, F.'
'MacDonald, S. G. G.'
_publ_section_title
;
 The crystal structure of pinnoite
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              653
_journal_page_last               656
_journal_paper_doi               10.1107/S0365110X57002273
_journal_volume                  10
_journal_year                    1957
_chemical_compound_source        'Stassfurt, Germany'
_chemical_formula_sum            'B2 H6 Mg O7'
_chemical_name_mineral           Pinnoite
_space_group_IT_number           86
_symmetry_space_group_name_Hall  'P 4n -1n'
_symmetry_space_group_name_H-M   'P 42/n :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.62
_cell_length_b                   7.62
_cell_length_c                   8.19
_cell_volume                     475.547
_database_code_amcsd             0009203
_exptl_crystal_density_diffrn    2.290
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'Mg B2 O7 H6'
_cod_database_code               9011013
loop_
_space_group_symop_operation_xyz
x,y,z
y,-x,-z
1/2-y,1/2+x,1/2+z
1/2+x,1/2+y,1/2-z
-x,-y,z
-y,x,-z
1/2+y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg 0.75000 0.25000 0.25000
B 0.89300 0.38300 -0.11000
O1 0.50000 0.00000 0.01000
O-H2 0.83900 0.23800 0.01300
O-H3 0.98800 0.30200 -0.23900
O-H4 0.72800 0.48800 -0.16700