data_CuPd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.89
_cell_angle_alpha   102.46
_cell_angle_beta   102.46
_cell_angle_gamma   40.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPd2Se
_chemical_formula_sum   'Cu1 Pd2 Se1'
_cell_volume   62.31
_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  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.26  0.0  0.58  1.0
  Pd  Pd2  1  0.09  0.0  0.18  1.0
  Se  Se3  1  0.67  0.0  0.38  1.0

data_CuPd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.51
_cell_length_c   4.89
_cell_angle_alpha   102.46
_cell_angle_beta   90.0
_cell_angle_gamma   110.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPd2Se
_chemical_formula_sum   'Cu1 Pd2 Se1'
_cell_volume   62.31
_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  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.74  0.42  1.0
  Pd  Pd2  1  0.0  0.91  0.82  1.0
  Se  Se3  1  0.0  0.33  0.62  1.0

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