#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000121.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_5000121
_chemical_name_systematic
;
Calcium magnesium manganese iron aluminium silicate *
;
_chemical_name_mineral             'Andradite'
loop_
_publ_author_name
  'Novak, G A'
  'Gibbs, G V'
_journal_name_full                 'American Mineralogist'
_journal_volume                    56
_journal_year                      1971
_journal_page_first                791
_journal_page_last                 823
_cell_length_a                     12.058(1)
_cell_length_b                     12.058(1)
_cell_length_c                     12.058(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1753.2
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'I a -3 d'
_symmetry_Int_Tables_number        230
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  'y,z,x'
  '1/2-y,-z,1/2+x'
  '1/2+y,1/2-z,-x'
  '-y,1/2+z,1/2-x'
  'z,x,y'
  '-z,1/2+x,1/2-y'
  '1/2-z,-x,1/2+y'
  '1/2+z,1/2-x,-y'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
  '-y,-z,-x'
  '1/2+y,z,1/2-x'
  '1/2-y,1/2+z,x'
  'y,1/2-z,1/2+x'
  '-z,-x,-y'
  'z,1/2-x,1/2+y'
  '1/2+z,x,1/2-y'
  '1/2-z,1/2+x,y'
  '1/4+x,1/4+z,1/4+y'
  '3/4+x,1/4-z,3/4-y'
  '1/4-x,3/4-z,3/4+y'
  '3/4-x,3/4+z,1/4-y'
  '1/4+y,1/4+x,1/4+z'
  '3/4-y,3/4+x,1/4-z'
  '3/4+y,1/4-x,3/4-z'
  '1/4-y,3/4-x,3/4+z'
  '1/4+z,1/4+y,1/4+x'
  '1/4-z,3/4-y,3/4+x'
  '3/4-z,3/4+y,1/4-x'
  '3/4+z,1/4-y,3/4-x'
  '1/4-x,1/4-z,1/4-y'
  '3/4-x,1/4+z,3/4+y'
  '1/4+x,3/4+z,3/4-y'
  '3/4+x,3/4-z,1/4+y'
  '1/4-y,1/4-x,1/4-z'
  '3/4+y,3/4-x,1/4+z'
  '3/4-y,1/4+x,3/4+z'
  '1/4+y,3/4+x,3/4-z'
  '1/4-z,1/4-y,1/4-x'
  '1/4+z,3/4+y,3/4-x'
  '3/4+z,3/4-y,1/4+x'
  '3/4-z,1/4+y,3/4+x'
  '1/2+x,1/2+y,1/2+z'
  'x,-y,1/2-z'
  '1/2-x,y,-z'
  '-x,1/2-y,z'
  '1/2+y,1/2+z,1/2+x'
  '-y,1/2-z,x'
  'y,-z,1/2-x'
  '1/2-y,z,-x'
  '1/2+z,1/2+x,1/2+y'
  '1/2-z,x,-y'
  '-z,1/2-x,y'
  'z,-x,1/2-y'
  '1/2-x,1/2-y,1/2-z'
  '-x,y,1/2+z'
  '1/2+x,-y,z'
  'x,1/2+y,-z'
  '1/2-y,1/2-z,1/2-x'
  'y,1/2+z,-x'
  '-y,z,1/2+x'
  '1/2+y,-z,x'
  '1/2-z,1/2-x,1/2-y'
  '1/2+z,-x,y'
  'z,1/2+x,-y'
  '-z,x,1/2+y'
  '3/4+x,3/4+z,3/4+y'
  '1/4+x,3/4-z,1/4-y'
  '3/4-x,1/4-z,1/4+y'
  '1/4-x,1/4+z,3/4-y'
  '3/4+y,3/4+x,3/4+z'
  '1/4-y,1/4+x,3/4-z'
  '1/4+y,3/4-x,1/4-z'
  '3/4-y,1/4-x,1/4+z'
  '3/4+z,3/4+y,3/4+x'
  '3/4-z,1/4-y,1/4+x'
  '1/4-z,1/4+y,3/4-x'
  '1/4+z,3/4-y,1/4-x'
  '3/4-x,3/4-z,3/4-y'
  '1/4-x,3/4+z,1/4+y'
  '3/4+x,1/4+z,1/4-y'
  '1/4+x,1/4-z,3/4+y'
  '3/4-y,3/4-x,3/4-z'
  '1/4+y,1/4-x,3/4+z'
  '1/4-y,3/4+x,1/4+z'
  '3/4+y,1/4+x,1/4-z'
  '3/4-z,3/4-y,3/4-x'
  '3/4+z,1/4+y,1/4-x'
  '1/4+z,1/4-y,3/4+x'
  '1/4-z,3/4+y,1/4+x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  O2-   -2.000
  Ca2+   2.000
  Mg2+   2.000
  Mn2+   2.000
  Fe3+   3.000
  Al3+   3.000
  Si4+   4.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  O1    O2-   96 h 0.03986(15) 0.04885(13) 0.65555(15) 1.  0 d
  Ca1   Ca2+  24 c 0.125 0. 0.25 0.99  0 d
  Mg1   Mg2+  24 c 0.125 0. 0.25 0.007  0 d
  Mn1   Mn2+  24 c 0.125 0. 0.25 0.003  0 d
  Fe1   Fe3+  16 a 0. 0. 0. 0.995  0 d
  Al1   Al3+  16 a 0. 0. 0. 0.005  0 d
  Si1   Si4+  24 d 0.375 0. 0.25 1.  0 d
_refine_ls_R_factor_all            0.037