#------------------------------------------------------------------------------
#$Date: 2024-01-03 17:52:30 +0100 (Wed 03 de Jan de 2024) $
#$Revision: 288652 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/53/9005317.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_9005317
loop_
_publ_author_name
'Wunder, B.'
'Marler, B.'
_publ_section_title
;
 Ge-analogues of aluminium silicates: High-pressure synthesis
 and properties of orthorhombic Al2GeO4(OH)2
 Note: Space group setting altered to match standard
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1147
_journal_page_last               1158
_journal_volume                  9
_journal_year                    1997
_chemical_formula_sum            'Al2 Ge H2 O6'
_chemical_name_mineral           Krieselite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.804
_cell_length_b                   9.107
_cell_length_c                   8.551
_cell_volume                     374.106
_database_code_amcsd             0006702
_exptl_crystal_density_diffrn    3.987
_cod_original_formula_sum        'Al2 Ge O6 H2'
_cod_database_code               9005317
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Al -0.09330 0.13300 0.07910 0.00390 Al 0
Ge 0.40520 -0.06100 0.25000 0.00390 Ge 0
O1 -0.27300 0.03000 0.25000 0.00390 O 0
O2 0.06030 0.24700 0.25000 0.00390 O 0
O3 0.21260 -0.00400 0.08440 0.00390 O 0
O-H 0.58850 0.24800 0.06510 0.00390 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
;
2023-05-10T18:49:59+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2 'Vaitkus, Antanas' 2024-01-03T18:51:00+02:00
;
 Corrected atom-site coordinates after consulting the updated version of AMCSD
 entry 0006702.
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006702
