data_PdAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   135.34
_cell_angle_beta   135.34
_cell_angle_gamma   65.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdAuSe2
_chemical_formula_sum   'Pd1 Au1 Se2'
_cell_volume   73.91
_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  Pd1  1  0.0  0.0  0.5  1.0
  Au  Au0  1  0.03  0.0  0.25  1.0
  Se  Se2  1  0.0  0.03  0.25  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_PdAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.33
_cell_angle_alpha   112.33
_cell_angle_beta   112.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdAuSe2
_chemical_formula_sum   'Pd1 Au1 Se2'
_cell_volume   73.91
_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  0.5  0.0  0.5  1.0
  Au  Au1  1  0.75  0.0  0.78  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.78  0.03  0.78  1.0

Pd Au Se Se