data_TiSbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   6.75
_cell_angle_alpha   146.7
_cell_angle_beta   146.7
_cell_angle_gamma   47.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSbSe2
_chemical_formula_sum   'Ti1 Sb1 Se2'
_cell_volume   92.27
_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
  Sb  Sb0  1  0.93  0.0  0.08  1.0
  Se  Se1  1  0.0  0.0  0.17  1.0
  Se  Se2  1  0.0  0.93  0.08  1.0

data_TiSbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   6.75
_cell_angle_alpha   106.65
_cell_angle_beta   106.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSbSe2
_chemical_formula_sum   'Ti1 Sb1 Se2'
_cell_volume   92.27
_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
  Sb  Sb1  1  0.08  0.15  0.15  1.0
  Se  Se2  1  0.15  0.08  0.15  1.0
  Se  Se3  1  0.17  0.17  0.17  1.0

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