data_MgTi2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   3.1
_cell_angle_alpha   104.47
_cell_angle_beta   104.47
_cell_angle_gamma   115.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Te
_chemical_formula_sum   'Mg1 Ti2 Te1'
_cell_volume   79.1
_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  0.79  0.39  0.37  1.0
  Ti  Ti3  1  0.79  0.61  0.37  1.0
  Te  Te1  1  0.02  0.0  0.0  1.0

data_MgTi2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.35
_cell_length_c   5.65
_cell_angle_alpha   117.34
_cell_angle_beta   104.47
_cell_angle_gamma   92.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Te
_chemical_formula_sum   'Mg1 Ti2 Te1'
_cell_volume   79.1
_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  0.76  0.39  0.18  1.0
  Ti  Ti2  1  0.98  0.61  0.4  1.0
  Te  Te3  1  0.0  0.0  0.02  1.0

Mg Ti Ti Te