data_TiSnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   6.2
_cell_angle_alpha   147.76
_cell_angle_beta   126.75
_cell_angle_gamma   63.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSnSe2
_chemical_formula_sum   'Ti1 Sn1 Se2'
_cell_volume   100.77
_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  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.0  0.0  0.27  1.0
  Se  Se0  1  0.0  0.78  0.44  1.0
  Se  Se1  1  0.72  0.0  0.82  1.0

data_TiSnSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   5.56
_cell_length_c   6.2
_cell_angle_alpha   116.62
_cell_angle_beta   106.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSnSe2
_chemical_formula_sum   'Ti1 Sn1 Se2'
_cell_volume   100.77
_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  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.73  0.73  0.73  1.0
  Se  Se2  1  0.56  0.33  0.33  1.0
  Se  Se3  1  0.9  0.18  0.9  1.0

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