data_SiAsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   143.25
_cell_angle_beta   128.98
_cell_angle_gamma   64.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiAsPd
_chemical_formula_sum   'Si1 As1 Pd1'
_cell_volume   49.32
_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  Si2  1  0.0  0.0  0.64  1.0
  As  As0  1  0.0  0.0  0.02  1.0
  Pd  Pd1  1  0.0  0.0  0.38  1.0

data_SiAsPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.09
_cell_length_c   4.75
_cell_angle_alpha   115.51
_cell_angle_beta   108.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiAsPd
_chemical_formula_sum   'Si1 As1 Pd1'
_cell_volume   49.32
_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  Si0  1  0.0  0.64  0.64  1.0
  As  As1  1  0.0  0.02  0.02  1.0
  Pd  Pd2  1  0.0  0.38  0.38  1.0

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