#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/23/9002386.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_9002386
loop_
_publ_author_name
'Levy, D.'
'Barbier, J.'
_publ_section_title
;
 (Mg,Fe).85(Mg,Fe)4(Fe,Ge)3O12: A new tetragonal phase with its comparison
 with garnet
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1053
_journal_page_last               1060
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Ca0.33 Fe3.14 Ge2.52 Mg1.93 O12'
_chemical_name_common            'TAPP tetragonal'
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8217
_cell_length_b                   6.8217
_cell_length_c                   18.7818
_cell_volume                     874.022
_database_code_amcsd             0002470
_exptl_crystal_density_diffrn    4.639
_cod_original_formula_sum        'Ge2.52 Fe3.14 Ca.33 Mg1.93 O12'
_cod_database_code               9002386
_amcsd_formula_title             'TAPP-tetragonal Mg1.95Ca.33Fe3.13Ge2.52O12'
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-y,-x,3/4+z
-y,1/2-x,1/4+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,1/2+y,1/4-z
1/2-x,+y,3/4-z
-x,-y,z
1/2-x,1/2-y,1/2+z
1/2+y,x,3/4+z
+y,1/2+x,1/4+z
-y,x,-z
1/2-y,1/2+x,1/2-z
x,1/2-y,1/4-z
1/2+x,-y,3/4-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
Ge1 0.50000 0.50000 0.00000 1.00000 0.00970
Ge2 -0.16313 -0.25000 0.12500 0.76000 0.01110
Fe2_1 -0.16313 -0.25000 0.12500 0.24000 0.01110
Ca1 0.00000 0.00000 0.00000 0.33000 0.01430
Mg1 0.00000 0.00000 0.00000 0.41000 0.01430
Fe1 0.00000 0.00000 0.00000 0.18000 0.01430
Mg2 0.25705 -0.25000 0.12500 0.24000 0.01030
Fe2_2 0.25705 -0.25000 0.12500 0.76000 0.01030
Mg3 0.00000 0.50000 -0.02129 0.52000 0.00880
Fe3 0.00000 0.50000 -0.02129 0.48000 0.00880
O1 0.01380 -0.28700 0.05521 1.00000 0.01530
O2 -0.26900 -0.02880 0.09650 1.00000 0.01730
O3 0.45000 -0.28460 0.04640 1.00000 0.01590
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:47+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Fe2'  converted to 'Fe2_1'
duplicated label 'Fe2' at index 7 converted to 'Fe2_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002470
