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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004902.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9004902
loop_
_publ_author_name
'Mitchell, R. H.'
'Liferovich, R. P.'
_publ_section_title
;
 The pyrophanite-ecandrewsite solid-solution: crystal structures
 of the Mn1-xZnxSiO3 series (0.1 <= x <= 0.8)
 Sample: x = .5, ilmenite structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1871
_journal_page_last               1880
_journal_volume                  42
_journal_year                    2004
_chemical_formula_sum            'Mn0.5 O3 Ti Zn0.5'
_chemical_name_mineral           Pyrophanite-ecandrewsite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.10630
_cell_length_b                   5.10630
_cell_length_c                   14.0992
_cell_volume                     318.374
_exptl_crystal_density_diffrn    4.883
_[local]_cod_cif_authors_sg_H-M  'R -3'
_[local]_cod_chemical_formula_sum_orig '(Mn.5 Zn.5) Ti O3'
_cod_database_code               9004902
_amcsd_database_code             AMCSD#0005958
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_U_iso_or_equiv
Mn 0.00000 0.00000 0.36093 0.50000 0.00887
Zn 0.00000 0.00000 0.36093 0.50000 0.00887
Ti 0.00000 0.00000 0.14779 1.00000 0.00253
O 0.32040 0.02970 0.24420 1.00000 0.00253