data_Cu2PdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   3.97
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   102.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2PdSe
_chemical_formula_sum   'Cu2 Pd1 Se1'
_cell_volume   59.99
_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
  Cu  Cu0  1  0.29  0.99  0.36  1.0
  Cu  Cu1  1  0.43  0.99  0.82  1.0
  Pd  Pd2  1  0.86  0.0  0.59  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Cu2PdSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   3.97
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   102.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2PdSe
_chemical_formula_sum   'Cu2 Pd1 Se1'
_cell_volume   59.99
_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
  Cu  Cu0  1  0.29  0.99  0.36  1.0
  Cu  Cu1  1  0.43  0.99  0.82  1.0
  Pd  Pd2  1  0.86  0.0  0.59  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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