data_NiPd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   130.99
_cell_angle_beta   130.99
_cell_angle_gamma   71.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPd2Se
_chemical_formula_sum   'Ni1 Pd2 Se1'
_cell_volume   59.6
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.97  0.0  0.92  1.0
  Pd  Pd2  1  0.0  0.0  0.84  1.0
  Se  Se3  1  0.0  0.97  0.92  1.0

data_NiPd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   4.75
_cell_angle_alpha   114.5
_cell_angle_beta   114.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPd2Se
_chemical_formula_sum   'Ni1 Pd2 Se1'
_cell_volume   59.6
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.08  0.0  0.05  1.0
  Pd  Pd2  1  0.16  0.0  0.16  1.0
  Se  Se3  1  0.05  0.97  0.05  1.0

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