#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/23/9002387.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_9002387
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            'Fe3.37 Ge2.076 Mg1.766 O12 Y0.684'
_chemical_name_common            'TAPP tetragonal'
_chemical_name_mineral           'TAPP-tetragonal Mg1.76Fe3.37Y0.68Ge2.08O12'
_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                   6.8290
_cell_length_b                   6.8290
_cell_length_c                   18.994
_cell_volume                     885.790
_exptl_crystal_density_diffrn    4.759
_[local]_cod_chemical_formula_sum_orig 'Ge2.076 Fe3.37 Y.684 Mg1.766 O12'
_cod_database_code               9002387
_amcsd_database_code             AMCSD#0002470
loop_
_symmetry_equiv_pos_as_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 0.01240 0.01240 0.01040 0.00000 0.00000 0.00000
Ge2 0.02700 0.00890 0.00930 0.00000 0.00000 -0.00020
Fe2 0.02700 0.00890 0.00930 0.00000 0.00000 -0.00020
Y1 0.01250 0.01250 0.01260 0.00000 0.00000 0.00000
Mg1 0.01250 0.01250 0.01260 0.00000 0.00000 0.00000
Fe2 0.01950 0.00990 0.00980 0.00000 0.00000 -0.00190
Mg2 0.01950 0.00990 0.00980 0.00000 0.00000 -0.00190
Fe3 0.00960 0.01040 0.01200 -0.00060 0.00000 0.00000
Mg3 0.00960 0.01040 0.01200 -0.00060 0.00000 0.00000
O1 0.01600 0.01700 0.01100 0.00000 0.00300 0.00400
O2 0.02000 0.01900 0.02100 -0.00500 -0.00800 0.00900
O3 0.03700 0.01100 0.01600 -0.00100 0.00800 -0.00100
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 0.01180
Ge2 -0.16540 0.25000 0.12500 0.53800 0.01510
Fe2 -0.16540 0.25000 0.12500 0.46200 0.01510
Y1 0.00000 0.00000 0.00000 0.68400 0.01250
Mg1 0.00000 0.00000 0.00000 0.21200 0.01250
Fe2 0.25590 0.25000 0.12500 0.73800 0.01310
Mg2 0.25590 0.25000 0.12500 0.26200 0.01310
Fe3 0.00000 0.50000 -0.02037 0.48500 0.01070
Mg3 0.00000 0.50000 -0.02037 0.51500 0.01070
O1 0.01160 0.28960 0.05550 1.00000 0.01490
O2 -0.26150 0.02460 0.09360 1.00000 0.02010
O3 0.45770 0.28630 0.04800 1.00000 0.02200