#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/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_formula_units_Z            4
_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mg 0.75000 0.25000 0.25000 Mg 0
B 0.89300 0.38300 -0.11000 B 0
O1 0.50000 0.00000 0.01000 O 0
O-H2 0.83900 0.23800 0.01300 O 1
O-H3 0.98800 0.30200 -0.23900 O 1
O-H4 0.72800 0.48800 -0.16700 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:52:49+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009203
