data_MgTi2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   3.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Te
_chemical_formula_sum   'Mg1 Ti2 Te1'
_cell_volume   77.32
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.48  0.06  0.68  1.0
  Ti  Ti3  1  0.48  0.94  0.68  1.0
  Te  Te1  1  0.95  0.0  0.0  1.0

data_MgTi2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   105.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Te
_chemical_formula_sum   'Mg1 Ti2 Te1'
_cell_volume   77.32
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.68  0.48  0.06  1.0
  Ti  Ti2  1  0.68  0.48  0.94  1.0
  Te  Te3  1  0.0  0.95  0.0  1.0

Mg Ti Ti Te
Mg Ti Ti Te 0 3 - o o 1 2 o - o 