data_global
_amcsd_formula_title 'TAPP-tetragonal Mg1.76Fe3.37Y0.68Ge2.08O12'
loop_
_publ_author_name
'Levy D'
'Barbier J'
_journal_name_full 'American Mineralogist'
_journal_volume 85 
_journal_year 2000
_journal_page_first 1053
_journal_page_last 1060
_publ_section_title
;
 (Mg,Fe).85(Mg,Fe)4(Fe,Ge)3O12: A new tetragonal phase with its comparison
 with garnet
;
_database_code_amcsd 0002471
_chemical_formula_sum 'Ge2.076 Fe3.37 Y.684 Mg1.766 O12'
_cell_length_a 6.8290
_cell_length_b 6.8290
_cell_length_c 18.994
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 885.790
_exptl_crystal_density_diffrn      4.759
_symmetry_space_group_name_H-M 'I -4 2 d'
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   0.01180
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
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