data_SnPdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   6.39
_cell_angle_alpha   145.97
_cell_angle_beta   134.51
_cell_angle_gamma   58.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnPdSe2
_chemical_formula_sum   'Sn1 Pd1 Se2'
_cell_volume   103.19
_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
  Sn  Sn3  1  0.0  0.0  0.59  1.0
  Pd  Pd0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.47  0.88  1.0
  Se  Se2  1  0.87  0.0  0.7  1.0

data_SnPdSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.94
_cell_length_c   6.39
_cell_angle_alpha   112.75
_cell_angle_beta   107.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnPdSe2
_chemical_formula_sum   'Sn1 Pd1 Se2'
_cell_volume   103.19
_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
  Sn  Sn0  1  0.0  0.59  0.59  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.7  0.83  1.0
  Se  Se3  1  0.53  0.41  0.41  1.0

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