data_TaTi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   137.27
_cell_angle_beta   137.27
_cell_angle_gamma   62.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2Se
_chemical_formula_sum   'Ta1 Ti2 Se1'
_cell_volume   66.85
_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
  Ta  Ta1  1  0.0  0.92  0.26  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.92  0.0  0.26  1.0
  Se  Se0  1  0.0  0.0  0.52  1.0

data_TaTi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   5.28
_cell_angle_alpha   111.37
_cell_angle_beta   111.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2Se
_chemical_formula_sum   'Ta1 Ti2 Se1'
_cell_volume   66.85
_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
  Ta  Ta0  1  0.34  0.26  0.34  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.26  0.34  0.34  1.0
  Se  Se3  1  0.52  0.52  0.52  1.0

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