#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/00/9010013.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_9010013
loop_
_publ_author_name
'Scott, J. D.'
_publ_section_title
;
 Crystal structure of a new mineral, sohngeite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              355
_journal_page_last               355
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Ga H3 O3'
_chemical_name_mineral           Sohngeite
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.4865
_cell_length_b                   7.4379
_cell_length_c                   7.4963
_cell_volume                     417.423
_database_code_amcsd             0000223
_exptl_crystal_density_diffrn    3.843
_cod_original_formula_sum        'Ga (O3 H3)'
_cod_database_code               9010013
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,-y,1/2+z
-x,y,z
1/2-x,-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
Ga1 0.25000 0.25000 0.25000 Ga 0
Ga2 0.25000 0.25000 0.75000 Ga 0
O-H1 0.25000 0.25000 0.00000 O 1
O-H2 0.25000 0.25000 0.50000 O 1
O-H3 0.00000 0.25000 0.30000 O 1
O-H4 0.25000 0.00000 0.30000 O 1
O-H5 0.25000 0.50000 0.30000 O 1
O-H6 0.50000 0.25000 0.30000 O 1
O-H7 0.00000 0.75000 0.30000 O 1
O-H8 0.50000 0.75000 0.30000 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
;
2023-05-10T18:52:20+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 0000223