data_CoPdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   147.4
_cell_angle_beta   141.98
_cell_angle_gamma   50.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPdSe2
_chemical_formula_sum   'Co1 Pd1 Se2'
_cell_volume   79.63
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.62  1.0
  Se  Se2  1  0.75  0.0  0.59  1.0
  Se  Se3  1  0.0  0.03  0.03  1.0

data_CoPdSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.06
_cell_length_c   6.22
_cell_angle_alpha   109.01
_cell_angle_beta   106.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPdSe2
_chemical_formula_sum   'Co1 Pd1 Se2'
_cell_volume   79.63
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.38  0.38  0.38  1.0
  Se  Se2  1  0.16  0.41  0.16  1.0
  Se  Se3  1  0.97  0.99  0.99  1.0

Co Pd Se Se