data_CuPdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   121.15
_cell_angle_beta   121.15
_cell_angle_gamma   88.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPdSe2
_chemical_formula_sum   'Cu1 Pd1 Se2'
_cell_volume   67.95
_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  0.0  0.31  1.0
  Se  Se2  1  0.0  0.26  0.66  1.0
  Se  Se3  1  0.26  0.0  0.66  1.0

data_CuPdSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   134.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuPdSe2
_chemical_formula_sum   'Cu2 Pd2 Se4'
_cell_volume   135.91
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Pd  Pd1  2  0.19  0.5  0.69  1.0
  Se  Se2  4  0.47  0.13  0.61  1.0

Cu Pd Se Se