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 ZER1
;
_database_code_amcsd 0006757
_chemical_compound_source 'Zermatt, Valais, Switzerland'
_chemical_formula_sum 'Ca2.919 Mn.012 Na.003 Mg.048 Fe1.412 Al.278 Ti.328 Si3 O12'
_cell_length_a 12.060
_cell_length_b 12.060
_cell_length_c 12.060
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1754.050
_exptl_crystal_density_diffrn      3.765
_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   0.97300   0.00711
MnX   0.00000   0.25000   0.12500   0.00400   0.00711
NaX   0.00000   0.25000   0.12500   0.00100   0.00711
MgX   0.00000   0.25000   0.12500   0.01600   0.00711
FeX   0.00000   0.25000   0.12500   0.00600   0.00711
AlY   0.00000   0.00000   0.00000   0.13900   0.00502
TiY   0.00000   0.00000   0.00000   0.16400   0.00502
FeY   0.00000   0.00000   0.00000   0.69700   0.00502
SiZ   0.37500   0.00000   0.25000   1.00000   0.00500
O   0.03888   0.04815   0.65452   1.00000   0.00800
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 0.00800 0.00800 0.00530 0.00160 0.00000 0.00000
MnX 0.00800 0.00800 0.00530 0.00160 0.00000 0.00000
NaX 0.00800 0.00800 0.00530 0.00160 0.00000 0.00000
MgX 0.00800 0.00800 0.00530 0.00160 0.00000 0.00000
FeX 0.00800 0.00800 0.00530 0.00160 0.00000 0.00000
AlY 0.00500 0.00500 0.00500 0.00003 0.00003 0.00003
TiY 0.00500 0.00500 0.00500 0.00003 0.00003 0.00003
FeY 0.00500 0.00500 0.00500 0.00003 0.00003 0.00003
SiZ 0.00440 0.00520 0.00520 0.00000 0.00000 0.00000
O 0.00860 0.00830 0.00730 -0.00030 0.00060 0.00000