#------------------------------------------------------------------------------
#$Date: 2023-05-18 11:25:40 +0200 (Thu 18 de May de 2023) $
#$Revision: 283857 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/55/9005504.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_9005504
loop_
_publ_author_name
'Voll, D.'
'Lengauer, C.'
'Beran, A.'
'Schneider, H.'
_publ_section_title
;
 Infrared band assignment and structural refinement of
 Al-Si, Al-Ge, and Ga-Ge mullites
 Sample: Ga-Ge powder data
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              591
_journal_page_last               604
_journal_paper_doi               10.1127/0935-1221/2001/0013-0591
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'Ga2.31 Ge0.69 O4.84'
_chemical_name_mineral           Mullite
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8674
_cell_length_b                   8.0305
_cell_length_c                   3.0148
_cell_volume                     190.473
_database_code_amcsd             0006891
_exptl_crystal_density_diffrn    5.032
_cod_original_formula_sum        'Ga2.31 Ge.69 O4.84'
_cod_database_code               9005504
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
x,y,-z
-x,-y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
GaM 0.00000 0.00000 0.00000 1.00000 0.01077 Ga 0
GaT 0.14980 0.34090 0.50000 0.50000 0.01089 Ga 0
GeT 0.14980 0.34090 0.50000 0.34500 0.01089 Ge 0
GaT* 0.26760 0.21230 0.50000 0.15500 0.01520 Ga 0
Od 0.13000 0.21630 0.00000 1.00000 0.01773 O 0
Oab 0.36450 0.42330 0.50000 1.00000 0.01520 O 0
Oc 0.50000 0.00000 0.50000 0.54000 0.03293 O 0
Oc* 0.44100 0.04900 0.50000 0.15000 0.04179 O 0
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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:39:23+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 0006891
