data_Ti2SnTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   5.0
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   103.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SnTe
_chemical_formula_sum   'Ti2 Sn1 Te1'
_cell_volume   85.67
_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
  Ti  Ti2  1  0.83  0.0  0.05  1.0
  Ti  Ti3  1  0.43  0.5  0.32  1.0
  Sn  Sn0  1  0.12  0.0  0.35  1.0
  Te  Te1  1  0.51  0.5  0.27  1.0

data_Ti2SnTe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.3
_cell_length_b   5.0
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   103.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti2SnTe
_chemical_formula_sum   'Ti2 Sn1 Te1'
_cell_volume   85.67
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ti  Ti0  1  0.43  0.5  0.32  1.0
  Ti  Ti1  1  0.83  0.0  0.05  1.0
  Sn  Sn2  1  0.12  0.0  0.35  1.0
  Te  Te3  1  0.51  0.5  0.27  1.0

Ti Ti Sn Te
Ti Ti Sn Te 0 2 + o o 1 3 o o o 