#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002384.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_9002384
loop_
_publ_author_name
'Heinemann, S.'
'Miletich, R.'
_publ_section_title
;
 Structure and twinning of tetragonal Ca3Mn2Ge3O12 garnet
;
_journal_name_full               'American Mineralogist'
_journal_page_first              993
_journal_page_last               1000
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Ca3 Ge3 Mn2 O12'
_chemical_name_mineral           Ca3Mn2Ge3O12
_symmetry_space_group_name_H-M   'I 41/a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.3098
_cell_length_b                   12.3098
_cell_length_c                   12.3277
_cell_volume                     1868.031
_exptl_crystal_density_diffrn    4.551
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_2467'
_[local]_cod_chemical_formula_sum_orig 'Ca3 Mn2 Ge3 O12'
_cod_database_code               9002384
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4+x,1/4+z
3/4-y,1/4+x,3/4+z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/4-y,1/4+x,3/4-z
3/4-y,3/4+x,1/4-z
1/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
CaD1 0.12510 -0.00229 0.25040
CaD2 0.00000 0.25000 0.62281
MnOca 0.00000 0.00000 0.50000
MnOcb 0.00000 0.00000 0.00000
GeT1a 0.00000 0.25000 0.37500
GeT1b 0.00000 0.25000 0.87500
GeT2 0.12518 0.00317 0.74330
O1a 0.45180 0.64970 0.96420
O1b 0.05220 0.65290 0.03340
O2a 0.66010 0.03110 0.05690
O2b 0.85580 0.03720 0.95380
O3a 0.03190 0.05270 0.64520
O3b 0.46480 0.04990 0.33990
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
CaD1 0.01013 0.01359 0.01147 0.00031 -0.00038 0.00131
CaD2 0.01497 0.01305 0.00824 -0.00207 0.00000 0.00000
MnOca 0.01006 0.00929 0.00862 0.00092 -0.00031 0.00000
MnOcb 0.00883 0.00967 0.00924 0.00092 -0.00077 0.00008
GeT1a 0.01198 0.01198 0.00824 0.00000 0.00000 0.00000
GeT1b 0.01343 0.01343 0.00739 0.00000 0.00000 0.00000
GeT2 0.00921 0.01113 0.01039 -0.00038 -0.00015 -0.00008
O1a 0.01520 0.01351 0.01109 -0.00399 -0.00077 0.00300
O1b 0.01535 0.01497 0.01109 0.00023 -0.00269 -0.00284
O2a 0.00890 0.01313 0.01578 -0.00061 0.00169 -0.00177
O2b 0.01128 0.01205 0.01394 0.00384 -0.00031 0.00054
O3a 0.01075 0.01459 0.01009 -0.00177 -0.00138 -0.00177
O3b 0.01489 0.01697 0.01224 -0.00069 0.00031 -0.00292