#------------------------------------------------------------------------------
#$Date: 2016-11-13 15:22:27 +0000 (Sun, 13 Nov 2016) $
#$Revision: 188410 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/76/9007673.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_9007673
loop_
_publ_author_name
'Kidoh, K.'
'Tanaka, K.'
'Marumo, F.'
'Takei, H.'
_publ_section_title
;
 Electron density distribution in ilmenite-type crystals. II.
 Manganese (II) titanium (IV) trioxide
 Sample: ilmenite structure
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              329
_journal_page_last               332
_journal_paper_doi               10.1107/S0108768184002238
_journal_volume                  40
_journal_year                    1984
_chemical_formula_sum            'Mn O3 Ti'
_chemical_name_mineral           Pyrophanite
_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                   5.139
_cell_length_b                   5.139
_cell_length_c                   14.283
_cell_volume                     326.669
_exptl_crystal_density_diffrn    4.600
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Mn Ti O3'
_cod_database_code               9007673
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
Mn 0.00000 0.00000 0.36002
Ti 0.00000 0.00000 0.14758
O 0.31890 0.03100 0.24393