data_SiPAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   141.77
_cell_angle_beta   141.77
_cell_angle_gamma   55.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPAu
_chemical_formula_sum   'Si1 P1 Au1'
_cell_volume   56.43
_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  0.47  1.0
  P  P1  1  0.0  0.0  0.89  1.0
  Au  Au0  1  0.0  0.0  0.03  1.0

data_SiPAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   117.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiPAu
_chemical_formula_sum   'Si2 P2 Au2'
_cell_volume   112.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.53  1.0
  P  P1  2  0.0  0.0  0.11  1.0
  Au  Au2  2  0.0  0.0  0.97  1.0

Si P Au