data_TiSnTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   5.18
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   110.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSnTe2
_chemical_formula_sum   'Ti1 Sn1 Te2'
_cell_volume   106.77
_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  Ti3  1  0.76  0.0  0.46  1.0
  Sn  Sn0  1  0.8  0.59  0.55  1.0
  Te  Te1  1  0.78  0.0  0.21  1.0
  Te  Te2  1  0.81  0.59  0.45  1.0

data_TiSnTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   5.18
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   110.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSnTe2
_chemical_formula_sum   'Ti1 Sn1 Te2'
_cell_volume   106.77
_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  Ti0  1  0.76  0.0  0.46  1.0
  Sn  Sn1  1  0.8  0.59  0.55  1.0
  Te  Te2  1  0.78  0.0  0.21  1.0
  Te  Te3  1  0.81  0.59  0.45  1.0

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