#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000232.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_9000232
loop_
_publ_author_name
'Novak G A'
'Gibbs G V'
_publ_section_title
;
 The crystal chemistry of the silicate garnets
 sample Cr-Py
;
_journal_name_full               'American Mineralogist'
_journal_page_first              791
_journal_page_last               825
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Si3 (Al1.34 Cr.66) (Mg2.64 Fe.36) O12'
_chemical_name_mineral           Pyrope
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.526
_cell_length_b                   11.526
_cell_length_c                   11.526
_cell_volume                     1531.214
loop_
_symmetry_equiv_pos_as_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
Si 0.37500 0.00000 0.25000 1.00000
Al 0.00000 0.00000 0.00000 0.67000
Cr 0.00000 0.00000 0.00000 0.33000
Mg 0.12500 0.00000 0.25000 0.88000
Fe 0.12500 0.00000 0.25000 0.12000
O 0.03346 0.05070 0.65366 1.00000
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
Si 0.00458 0.00370 0.00370 0.00000 0.00000 0.00000
Al 0.00397 0.00397 0.00397 -0.00020 -0.00020 -0.00020
Cr 0.00397 0.00397 0.00397 -0.00020 -0.00020 -0.00020
Mg 0.00646 0.00902 0.00902 0.00000 0.00000 0.00222
Fe 0.00646 0.00902 0.00902 0.00000 0.00000 0.00222
O 0.00875 0.00956 0.00774 0.00040 -0.00128 0.00020