data_TaPd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   145.82
_cell_angle_beta   129.04
_cell_angle_gamma   62.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPd2Se
_chemical_formula_sum   'Ta1 Pd2 Se1'
_cell_volume   67.48
_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  Ta3  1  0.0  0.32  0.12  1.0
  Pd  Pd0  1  0.0  0.0  0.15  1.0
  Pd  Pd1  1  0.58  0.0  0.43  1.0
  Se  Se2  1  0.0  0.0  0.69  1.0

data_TaPd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.63
_cell_length_c   5.39
_cell_angle_alpha   115.48
_cell_angle_beta   107.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPd2Se
_chemical_formula_sum   'Ta1 Pd2 Se1'
_cell_volume   67.48
_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  0.88  0.2  0.2  1.0
  Pd  Pd1  1  0.16  0.57  0.16  1.0
  Pd  Pd2  1  0.85  0.85  0.85  1.0
  Se  Se3  1  0.31  0.31  0.31  1.0

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