data_global
_chemical_name_mineral 'Panguite'
loop_
_publ_author_name
'Ma C'
'Tschauner O'
'Beckett J R'
'Rossman G R'
'Liu W'
_journal_name_full 'American Mineralogist'
_journal_volume 97 
_journal_year 2012
_journal_page_first 1219
_journal_page_last 1225
_publ_section_title
;
 Panguite, (Ti4+,Sc,Al,Mg,Zr,Ca)1.8O3, a new ultra-refractory titania mineral
 from the Allende meteorite: Synchrotron micro-diffraction and EBSD
;
_database_code_amcsd 0019144
_chemical_compound_source 'Allende, Chihuahua, Mexico'
_chemical_formula_sum 'Ti1.67 O3'
_cell_length_a 9.781
_cell_length_b 9.778
_cell_length_c 9.815
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 938.693
_exptl_crystal_density_diffrn      3.622
_symmetry_space_group_name_H-M 'P b c a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-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
Ti1   0.47910   0.03530   0.33300   0.86000   0.06020
Ti2   0.00800   0.24740   0.46200   0.81000   0.06870
Ti3   0.24626   0.47104   0.00002   0.87000   0.06690
Ti4   0.24600   0.25330   0.24770   0.80000   0.05680
O1   0.39300   0.15000   0.38000   1.00000   0.20000
O2   0.42490   0.43300   0.19800   1.00000   0.07100
O3   0.14000   0.37640   0.39400   1.00000   0.03460
O4   0.09970   0.35109   0.10870   1.00000   0.04200
O5   0.10800   0.11060   0.35300   1.00000   0.05900
O6   0.35100   0.11000   0.10000   1.00000   0.20000