#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001253.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_9001253
_chemical_name 'Andradite'
loop_
_publ_author_name
'Kingma K J'
'Downs J W'
_journal_name_full "American Mineralogist"
_journal_volume 74
_journal_year 1989
_journal_page_first 1307
_journal_page_last 1316
_publ_section_title
;
 Crystal-structure analysis of a birefringent andradite
;
_chemical_formula_sum 'Ca3 Fe1.885 Si3 O12'
_cell_length_a 12.048
_cell_length_b 12.048
_cell_length_c 12.048
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1748.819
_symmetry_space_group_name_H-M 'I -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+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
_atom_site_occupancy
_atom_site_Uiso_or_equiv
Ca1   0.12510   0.00010   0.24980   1.00000 ?
Ca2   0.24960   0.12520   0.00010   1.00000 ?
Ca3  -0.00010   0.24980   0.12520   1.00000 ?
Ca4   0.62500   0.00010   0.25010   1.00000 ?
Ca5   0.24990   0.62500  -0.00010   1.00000 ?
Ca6   0.00000   0.25000   0.62510   1.00000 ?
Fe1   0.00000   0.00000   0.00000   0.88000 ?
Fe2   0.00000   0.50000   0.50000   0.99000 ?
Fe3   0.50000   0.00000   0.50000   0.91000 ?
Fe4   0.50000   0.50000   0.00000   0.98000 ?
Fe5   0.25000   0.25000   0.25000   0.89000 ?
Fe6   0.25000   0.75000   0.75000   0.92000 ?
Fe7   0.75000   0.25000   0.75000   0.98000 ?
Fe8   0.75000   0.75000   0.25000   0.99000 ?
Si1   0.37510   0.00000   0.25010   1.00000 ?
Si2   0.24970   0.37510  -0.00010   1.00000 ?
Si3  -0.00010   0.24980   0.37510   1.00000 ?
Si4   0.87500   0.00050   0.24960   1.00000 ?
Si5   0.24960   0.87530   0.00000   1.00000 ?
Si6  -0.00010   0.24980   0.87550   1.00000 ?
O1   0.03910   0.04900   0.65560   1.00000   0.00519
O2   0.53910   0.45230   0.34510   1.00000   0.00646
O3   0.96040   0.54930   0.84460   1.00000   0.00481
O4   0.46120   0.95190   0.15500   1.00000   0.00583
O5   0.65510   0.03830   0.04950   1.00000   0.00519
O6   0.15530   0.46120   0.95160   1.00000   0.00595
O7   0.34500   0.53930   0.45160   1.00000   0.00697
O8   0.84420   0.96070   0.54910   1.00000   0.00494
O9   0.04900   0.65490   0.03960   1.00000   0.00570
O10   0.54860   0.84480   0.96000   1.00000   0.00545
O11   0.95070   0.15550   0.46070   1.00000   0.00633
O12   0.45190   0.34490   0.53960   1.00000   0.00646
O13   0.28910   0.90570   0.29890   1.00000   0.00608
O14   0.78940   0.59500   0.70210   1.00000   0.00646
O15   0.71010   0.40580   0.20100   1.00000   0.00671
O16   0.21090   0.09480   0.79830   1.00000   0.00507
O17   0.29890   0.28870   0.90550   1.00000   0.00608
O18   0.79900   0.21070   0.09430   1.00000   0.00494
O19   0.70130   0.79000   0.59460   1.00000   0.00671
O20   0.20120   0.71070   0.40590   1.00000   0.00659
O21   0.90520   0.29950   0.28850   1.00000   0.00659
O22   0.40490   0.20150   0.71140   1.00000   0.00659
O23   0.09430   0.79910   0.21070   1.00000   0.00595
O24   0.59470   0.70180   0.78940   1.00000   0.00633