data_SiPAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18
_cell_length_b   6.99
_cell_length_c   2.8
_cell_angle_alpha   82.37
_cell_angle_beta   74.88
_cell_angle_gamma   22.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPAu
_chemical_formula_sum   'Si1 P1 Au1'
_cell_volume   50.23
_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  0.61  0.29  0.37  1.0
  P  P1  1  0.61  0.29  0.32  1.0
  Au  Au0  1  0.61  0.29  0.52  1.0

data_SiPAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.22
_cell_length_b   13.61
_cell_length_c   2.8
_cell_angle_alpha   90.0
_cell_angle_beta   125.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiPAu
_chemical_formula_sum   'Si2 P2 Au2'
_cell_volume   100.45
_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  0.11  0.5  0.99  1.0
  P  P1  2  0.11  0.5  0.94  1.0
  Au  Au2  2  0.11  0.5  0.13  1.0

Si P Au
Si P Au 0 1 o o o 0 2 o o o 