data_SiPd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   3.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPd2Se
_chemical_formula_sum   'Si1 Pd2 Se1'
_cell_volume   64.37
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.56  0.59  0.63  1.0
  Pd  Pd1  1  0.56  0.41  0.63  1.0
  Se  Se2  1  0.11  0.0  0.0  1.0

data_SiPd2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.26
_cell_length_b   4.44
_cell_length_c   4.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SiPd2Se
_chemical_formula_sum   'Si1 Pd2 Se1'
_cell_volume   64.38
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  2  0.63  0.41  0.56  1.0
  Se  Se2  1  0.0  0.0  0.11  1.0

Si Pd Pd Se
Si Pd Pd Se 0 3 o o o 1 2 o o o 