data_PdAu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.76
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdAu2Se
_chemical_formula_sum   'Pd1 Au2 Se1'
_cell_volume   73.35
_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
  Pd  Pd2  1  0.55  0.88  0.36  1.0
  Au  Au0  1  0.55  0.88  0.1  1.0
  Au  Au1  1  0.0  0.0  0.63  1.0
  Se  Se3  1  0.0  0.0  0.37  1.0

data_PdAu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.76
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdAu2Se
_chemical_formula_sum   'Pd1 Au2 Se1'
_cell_volume   73.35
_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
  Pd  Pd0  1  0.55  0.88  0.36  1.0
  Au  Au1  1  0.0  0.0  0.63  1.0
  Au  Au2  1  0.55  0.88  0.1  1.0
  Se  Se3  1  0.0  0.0  0.37  1.0

Pd Au Au Se
Pd Au Au Se 0 3 o + o 0 3 + + o 0 1 o o o 2 3 o o o 