#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004901.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_9004901
_chemical_name 'Pyrophanite'
loop_
_publ_author_name
'Mitchell R H'
'Liferovich R P'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 42
_journal_year 2004
_journal_page_first 1871
_journal_page_last 1880
_publ_section_title
;
 The pyrophanite-ecandrewsite solid-solution: crystal structures
 of the Mn1-xZnxSiO3 series (0.1 <= x <= 0.8)
 Sample: x = .3, ilmenite structure
;
_chemical_formula_sum '(Mn.7 Zn.3) Ti O3'
_cell_length_a 5.11892
_cell_length_b 5.11892
_cell_length_c 14.1741
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 321.649
_symmetry_space_group_name_H-M 'R -3'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-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
Mn   0.00000   0.00000   0.36072   0.70000   0.00633
Zn   0.00000   0.00000   0.36072   0.30000   0.00633
Ti   0.00000   0.00000   0.14805   1.00000   0.00507
O   0.32060   0.03020   0.24350   1.00000   0.00633