data_ZnPdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   6.46
_cell_angle_alpha   109.55
_cell_angle_beta   109.55
_cell_angle_gamma   53.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnPdSe2
_chemical_formula_sum   'Zn1 Pd1 Se2'
_cell_volume   82.84
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.51  0.0  1.0  1.0
  Se  Se1  1  0.54  0.0  0.48  1.0
  Se  Se2  1  0.48  0.0  0.51  1.0

data_ZnPdSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   4.16
_cell_length_c   6.41
_cell_angle_alpha   71.86
_cell_angle_beta   73.15
_cell_angle_gamma   63.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnPdSe2
_chemical_formula_sum   'Zn1 Pd1 Se2'
_cell_volume   82.84
_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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.51  1.0  1.0
  Se  Se2  1  0.0  0.06  0.48  1.0
  Se  Se3  1  0.0  0.97  0.51  1.0

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