data_global
_chemical_name_mineral 'Qandilite'
loop_
_publ_author_name
'Millard R L'
'Peterson R C'
'Hunter B K'
_journal_name_full 'American Mineralogist'
_journal_volume 80 
_journal_year 1995
_journal_page_first 885
_journal_page_last 896
_publ_section_title
;
 Study of the cubic to tetragonal transition in Mg2TiO4 and Zn2TiO4 spinels by
 17O MAS NMR and Rietveld refinement of X-ray diffraction data
 Sample: RLM446, Mg2TiO4
;
_database_code_amcsd 0001750
_chemical_formula_sum 'Mg2 Ti O4'
_cell_length_a 5.97705
_cell_length_b 5.97705
_cell_length_c 8.4161
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 300.666
_exptl_crystal_density_diffrn      3.545
_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   0.25180   0.25180   0.37500   1.00000   0.00431
Ti1   0.00000   0.25020   0.00000   0.07400   0.00405
Mg1   0.00000   0.25020   0.00000   0.92600   0.00405
Ti2   0.50000   0.23910   0.00000   0.92600   0.00431
Mg2   0.50000   0.23910   0.00000   0.07400   0.00431
O1  -0.02640   0.73680   0.25260   1.00000   0.00367
O2   0.51880   0.26100   0.23290   1.00000   0.00393