data_As2PPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2PPt
_chemical_formula_sum   'As2 P1 Pt1'
_cell_volume   71.0
_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
  As  As0  1  0.0  0.0  0.49  1.0
  As  As1  1  0.83  0.83  0.72  1.0
  P  P2  1  0.0  0.0  0.45  1.0
  Pt  Pt3  1  0.83  0.83  0.31  1.0

data_As2PPt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   As2PPt
_chemical_formula_sum   'As4 P2 Pt2'
_cell_volume   141.99
_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
  As  As0  2  0.0  0.0  0.49  1.0
  As  As1  2  0.33  0.5  0.72  1.0
  P  P2  2  0.0  0.0  0.45  1.0
  Pt  Pt3  2  0.33  0.5  0.31  1.0

As As P Pt
As As P Pt 0 2 o o o 0 1 - - o 0 3 - - o 1 2 + + o 2 3 - - o 