data_TiSnTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06
_cell_length_b   8.06
_cell_length_c   8.06
_cell_angle_alpha   154.08
_cell_angle_beta   151.64
_cell_angle_gamma   38.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSnTe2
_chemical_formula_sum   'Ti1 Sn1 Te2'
_cell_volume   108.51
_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  0.0  0.0  0.96  1.0
  Sn  Sn0  1  0.0  0.97  0.93  1.0
  Te  Te1  1  0.0  0.0  0.44  1.0
  Te  Te2  1  0.81  0.0  0.87  1.0

data_TiSnTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   3.95
_cell_length_c   8.06
_cell_angle_alpha   104.18
_cell_angle_beta   102.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSnTe2
_chemical_formula_sum   'Ti1 Sn1 Te2'
_cell_volume   108.51
_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  0.0  0.96  0.96  1.0
  Sn  Sn1  1  0.03  0.96  0.96  1.0
  Te  Te2  1  0.0  0.44  0.44  1.0
  Te  Te3  1  0.0  0.87  0.07  1.0

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