data_global
_chemical_name_mineral 'Pyrophanite'
loop_
_publ_author_name
'Ko J'
'Prewitt C T'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 15 
_journal_year 1988
_journal_page_first 355
_journal_page_last 362
_publ_section_title
;
 High-pressure phase transition in MnTiO3 from the ilmenite to the
 LiNbO3 structure
 Note: Represents the high pressure phase of pyrophanite
 Note: Sample synthesized at 60 kbar and 1300 C
;
_database_code_amcsd 0007448
_chemical_formula_sum 'Mn Ti O3'
_cell_length_a 5.205
_cell_length_b 5.205
_cell_length_c 13.700
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 321.435
_exptl_crystal_density_diffrn      4.675
_symmetry_space_group_name_H-M 'R 3 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,1/2+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  '-y,-x,1/2+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3-y,2/3-x,1/6+z'
  '-x+y,y,1/2+z'
  '2/3-x+y,1/3+y,5/6+z'
  '1/3-x+y,2/3+y,1/6+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_U_iso_or_equiv
Mn   0.00000   0.00000   0.27616   0.00874
Ti   0.00000   0.00000   0.00000   0.00583
O   0.06010   0.34270   0.06340   0.00760
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
Mn 0.00712 0.00712 0.01189 0.00356 0.00000 0.00000
Ti 0.00538 0.00538 0.00656 0.00270 0.00000 0.00000
O 0.00649 0.00628 0.00979 0.00319 -0.00156 -0.00125