data_SiAsPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   4.25
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiAsPd2
_chemical_formula_sum   'Si1 As1 Pd2'
_cell_volume   63.09
_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
  As  As0  1  0.48  0.0  0.5  1.0
  Pd  Pd1  1  0.48  0.12  0.0  1.0
  Pd  Pd2  1  0.0  0.12  0.5  1.0

data_SiAsPd2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.97
_cell_length_b   5.01
_cell_length_c   4.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SiAsPd2
_chemical_formula_sum   'Si1 As1 Pd2'
_cell_volume   63.09
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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
  As  As1  1  0.48  0.5  0.0  1.0
  Pd  Pd2  1  0.0  0.5  0.12  1.0
  Pd  Pd3  1  0.48  0.0  0.12  1.0

Si As Pd Pd
Si As Pd Pd 0 2 - o o 0 2 o o o 1 3 o o o 1 3 + o o 