#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/23/9002386.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'
_chemical_name_mineral           'TAPP-tetragonal Mg1.95Ca.33Fe3.13Ge2.52O12'
_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                   6.8217
_cell_length_b                   6.8217
_cell_length_c                   18.7818
_cell_volume                     874.022
_exptl_crystal_density_diffrn    4.639
_[local]_cod_chemical_formula_sum_orig 'Ge2.52 Fe3.14 Ca.33 Mg1.93 O12'
_cod_database_code               9002386
_amcsd_database_code             AMCSD#0002469
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 0.00930 0.00930 0.01040 0.00000 0.00000 0.00000
Ge2 0.01570 0.00820 0.00940 0.00000 0.00000 0.00000
Fe2 0.01570 0.00820 0.00940 0.00000 0.00000 0.00000
Ca1 0.01110 0.01110 0.02050 0.00000 0.00000 0.00000
Mg1 0.01110 0.01110 0.02050 0.00000 0.00000 0.00000
Fe1 0.01110 0.01110 0.02050 0.00000 0.00000 0.00000
Mg2 0.01320 0.00830 0.00930 0.00000 0.00000 -0.00130
Fe2 0.01320 0.00830 0.00930 0.00000 0.00000 -0.00130
Mg3 0.00750 0.00960 0.00940 0.00020 0.00000 0.00000
Fe3 0.00750 0.00960 0.00940 0.00020 0.00000 0.00000
O1 0.01280 0.02050 0.01260 0.00040 0.00200 -0.00410
O2 0.01830 0.01400 0.01950 0.00380 0.00640 0.00500
O3 0.02440 0.00960 0.01360 -0.00040 0.00560 -0.00120
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 -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 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