data_TiPd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   135.57
_cell_angle_beta   125.08
_cell_angle_gamma   73.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd2Se
_chemical_formula_sum   'Ti1 Pd2 Se1'
_cell_volume   64.71
_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  0.65  1.0
  Pd  Pd0  1  0.84  0.0  0.03  1.0
  Pd  Pd1  1  0.0  0.0  0.15  1.0
  Se  Se2  1  0.84  0.0  0.89  1.0

data_TiPd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.49
_cell_length_c   4.87
_cell_angle_alpha   117.46
_cell_angle_beta   112.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd2Se
_chemical_formula_sum   'Ti1 Pd2 Se1'
_cell_volume   64.71
_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  0.35  0.35  0.35  1.0
  Pd  Pd1  1  0.81  0.97  0.81  1.0
  Pd  Pd2  1  0.85  0.85  0.85  1.0
  Se  Se3  1  0.95  0.11  0.95  1.0

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