#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/23/9002385.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_9002385
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            'Fe3.21 Ge2.56 Mg2.08 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_length_a                   6.8153
_cell_length_b                   6.8153
_cell_length_c                   18.6690
_cell_volume                     867.144
_database_code_amcsd             0002469
_exptl_crystal_density_diffrn    4.655
_cod_original_formula_sum        'Ge2.56 Fe3.21 Mg2.08 O12'
_cod_database_code               9002385
_amcsd_formula_title             'TAPP-tetragonal Mg2.12Fe3.17Ge2.56O12'
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ge1 0.00860 0.00860 0.01230 0.00000 0.00000 0.00000
Ge2 0.01470 0.00750 0.01060 0.00000 0.00000 -0.00030
Fe2 0.01470 0.00750 0.01060 0.00000 0.00000 -0.00030
Mg1 0.01140 0.01140 0.03440 0.00000 0.00000 0.00000
Fe1 0.01140 0.01140 0.03440 0.00000 0.00000 0.00000
Mg2 0.01240 0.00720 0.01030 0.00000 0.00000 -0.00160
Fe2 0.01240 0.00720 0.00720 0.00000 0.00000 -0.00160
Mg3 0.00670 0.00910 0.01030 0.00000 0.00000 0.00000
Fe3 0.00670 0.00910 0.01030 0.00000 0.00000 0.00000
O1 0.01240 0.01560 0.01140 -0.00070 0.00180 0.00110
O2 0.01820 0.01370 0.02180 -0.00380 -0.00750 0.00490
O3 0.02500 0.00800 0.01560 0.00090 0.00530 0.00050
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 0.00990
Ge2 -0.16216 0.25000 0.12500 0.78000 0.01100
Fe2 -0.16216 0.25000 0.12500 0.22000 0.01100
Mg1 0.00000 0.00000 0.00000 0.52000 0.01910
Fe1 0.00000 0.00000 0.00000 0.33000 0.01910
Mg2 0.25640 0.25000 0.12500 0.22000 0.01000
Fe2 0.25640 0.25000 0.12500 0.78000 0.01000
Mg3 0.00000 0.50000 -0.02186 0.56000 0.00870
Fe3 0.00000 0.50000 -0.02186 0.44000 0.00870
O1 0.01370 0.28150 0.05400 1.00000 0.01320
O2 -0.27080 0.02850 0.09830 1.00000 0.01790
O3 0.45000 0.28360 0.04640 1.00000 0.01630
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002469