data_global
_chemical_name_mineral 'Andradite'
loop_
_publ_author_name
'Armbruster T'
'Birrer J'
'Libowitzky E'
'Beran A'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 10 
_journal_year 1998
_journal_page_first 907
_journal_page_last 921
_publ_section_title
;
 Crystal chemistry of Ti-bearing andradites
 Note: sample KB166
;
_database_code_amcsd 0006755
_chemical_compound_source 'Baden-Wurtemburg, Germany'
_chemical_formula_sum 'Ca2.864 Mn.025 Na.019 Ni.002 Mg.112 Al.222 V.144 Ti.827 Fe1.426 Si2.358 O12'
_cell_length_a 12.122
_cell_length_b 12.122
_cell_length_c 12.122
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1781.241
_exptl_crystal_density_diffrn      3.805
_symmetry_space_group_name_H-M 'I a -3 d'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'z,1/2-x,1/2+y'
  '1/2+z,-x,+y'
  '-y,1/2+z,1/2-x'
  '1/2-y,+z,-x'
  'x,1/2-y,1/2+z'
  '1/2+x,-y,+z'
  '-z,1/2+x,1/2-y'
  '1/2-z,+x,-y'
  'y,1/2-z,1/2+x'
  '1/2+y,-z,+x'
  '-x,1/2+y,1/2-z'
  '1/2-x,+y,-z'
  '3/4+x,1/4-z,3/4-y'
  '1/4+x,3/4-z,1/4-y'
  '3/4-z,1/4+y,3/4+x'
  '1/4-z,3/4+y,1/4+x'
  '3/4+y,1/4-x,3/4-z'
  '1/4+y,3/4-x,1/4-z'
  '3/4-x,1/4+z,3/4+y'
  '1/4-x,3/4+z,1/4+y'
  '3/4+z,1/4-y,3/4-x'
  '1/4+z,3/4-y,1/4-x'
  '3/4-y,1/4+x,3/4+z'
  '1/4-y,3/4+x,1/4+z'
  '1/4+x,1/4+z,1/4+y'
  '3/4+x,3/4+z,3/4+y'
  '1/4-z,1/4-y,1/4-x'
  '3/4-z,3/4-y,3/4-x'
  '1/4+y,1/4+x,1/4+z'
  '3/4+y,3/4+x,3/4+z'
  '1/4-x,1/4-z,1/4-y'
  '3/4-x,3/4-z,3/4-y'
  '1/4+z,1/4+y,1/4+x'
  '3/4+z,3/4+y,3/4+x'
  '1/4-y,1/4-x,1/4-z'
  '3/4-y,3/4-x,3/4-z'
  '1/2+z,x,1/2-y'
  '+z,1/2+x,-y'
  '1/2-y,-z,1/2+x'
  '-y,1/2-z,+x'
  '1/2+x,y,1/2-z'
  '+x,1/2+y,-z'
  '1/2-z,-x,1/2+y'
  '-z,1/2-x,+y'
  '1/2+y,z,1/2-x'
  '+y,1/2+z,-x'
  '1/2-x,-y,1/2+z'
  '-x,1/2-y,+z'
  '1/2-z,1/2+x,y'
  '-z,+x,1/2+y'
  '1/2+y,1/2-z,-x'
  '+y,-z,1/2-x'
  '1/2-x,1/2+y,z'
  '-x,+y,1/2+z'
  '1/2+z,1/2-x,-y'
  '+z,-x,1/2-y'
  '1/2-y,1/2+z,x'
  '-y,+z,1/2+x'
  '1/2+x,1/2-y,-z'
  '+x,-y,1/2-z'
  '3/4-x,3/4+z,1/4-y'
  '1/4-x,1/4+z,3/4-y'
  '3/4+z,3/4-y,1/4+x'
  '1/4+z,1/4-y,3/4+x'
  '3/4-y,3/4+x,1/4-z'
  '1/4-y,1/4+x,3/4-z'
  '3/4+x,3/4-z,1/4+y'
  '1/4+x,1/4-z,3/4+y'
  '3/4-z,3/4+y,1/4-x'
  '1/4-z,1/4+y,3/4-x'
  '3/4+y,3/4-x,1/4+z'
  '1/4+y,1/4-x,3/4+z'
  '1/4-x,3/4-z,3/4+y'
  '3/4-x,1/4-z,1/4+y'
  '1/4+z,3/4+y,3/4-x'
  '3/4+z,1/4+y,1/4-x'
  '1/4-y,3/4-x,3/4+z'
  '3/4-y,1/4-x,1/4+z'
  '1/4+x,3/4+z,3/4-y'
  '3/4+x,1/4+z,1/4-y'
  '1/4-z,3/4-y,3/4+x'
  '3/4-z,1/4-y,1/4+x'
  '1/4+y,3/4+x,3/4-z'
  '3/4+y,1/4+x,1/4-z'
  '-z,-x,-y'
  '1/2-z,1/2-x,1/2-y'
  'y,z,x'
  '1/2+y,1/2+z,1/2+x'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
  'z,x,y'
  '1/2+z,1/2+x,1/2+y'
  '-y,-z,-x'
  '1/2-y,1/2-z,1/2-x'
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
CaX   0.00000   0.25000   0.12500   0.95470   0.01010
MnX   0.00000   0.25000   0.12500   0.00830   0.01010
NaX   0.00000   0.25000   0.12500   0.00630   0.01010
NiX   0.00000   0.25000   0.12500   0.00070   0.01010
KX   0.00000   0.25000   0.12500   0.00030   0.01010
MgX   0.00000   0.25000   0.12500   0.02970   0.01010
MgY   0.00000   0.00000   0.00000   0.01150   0.00809
AlY   0.00000   0.00000   0.00000   0.11100   0.00809
VY   0.00000   0.00000   0.00000   0.07200   0.00809
TiY   0.00000   0.00000   0.00000   0.31000   0.00809
FeY   0.00000   0.00000   0.00000   0.49550   0.00809
SiZ   0.37500   0.00000   0.25000   0.78600   0.00800
TiZ   0.37500   0.00000   0.25000   0.06900   0.00800
FeZ   0.37500   0.00000   0.25000   0.14500   0.00800
O   0.03800   0.04804   0.65369   1.00000   0.01180
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
CaX 0.01160 0.01160 0.00710 0.00310 0.00000 0.00000
MnX 0.01160 0.01160 0.00710 0.00310 0.00000 0.00000
NaX 0.01160 0.01160 0.00710 0.00310 0.00000 0.00000
NiX 0.01160 0.01160 0.00710 0.00310 0.00000 0.00000
KX 0.01160 0.01160 0.00710 0.00310 0.00000 0.00000
MgX 0.01160 0.01160 0.00710 0.00310 0.00000 0.00000
MgY 0.00810 0.00810 0.00810 0.00030 0.00030 0.00030
AlY 0.00810 0.00810 0.00810 0.00030 0.00030 0.00030
VY 0.00810 0.00810 0.00810 0.00030 0.00030 0.00030
TiY 0.00810 0.00810 0.00810 0.00030 0.00030 0.00030
FeY 0.00810 0.00810 0.00810 0.00030 0.00030 0.00030
SiZ 0.00740 0.00830 0.00830 0.00000 0.00000 0.00000
TiZ 0.00740 0.00830 0.00830 0.00000 0.00000 0.00000
FeZ 0.00740 0.00830 0.00830 0.00000 0.00000 0.00000
O 0.01460 0.01060 0.01040 -0.00180 0.00260 -0.00030