data_global
_chemical_name_mineral 'Qandilite'
loop_
_publ_author_name
'Wechsler B A'
'Von Dreele R B'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 45 
_journal_year 1989
_journal_page_first 542
_journal_page_last 549
_publ_section_title
;
 Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron
 powder diffraction
 Sample: T = 773 K
;
_database_code_amcsd 0009833
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Mg2 Ti O4'
_cell_length_a 5.9748
_cell_length_b 5.9748
_cell_length_c 8.414
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 300.365
_exptl_crystal_density_diffrn      3.549
_symmetry_space_group_name_H-M 'P 41 2 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,x,3/4-z'
  '-y,x,1/4+z'
  '-x,y,-z'
  '-x,-y,1/2+z'
  '-y,-x,1/4-z'
  'y,-x,3/4+z'
  'x,-y,1/2-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
Mg   0.25270   0.25270   0.37500   1.00000   0.00510
TiM1   0.00000   0.24440   0.00000   0.08500   0.00320
MgM1   0.00000   0.24440   0.00000   0.91500   0.00320
TiM2   0.50000   0.24020   0.00000   0.91500   0.00320
MgM2   0.50000   0.24020   0.00000   0.08500   0.00320
O1  -0.02610   0.73770   0.25220   1.00000   0.00500
O2   0.51820   0.26050   0.23300   1.00000   0.00620