data_AsPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.58
_cell_angle_alpha   107.9
_cell_angle_beta   107.9
_cell_angle_gamma   39.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsPt2
_chemical_formula_sum   'As2 Pt4'
_cell_volume   101.1
_cell_formula_units_Z   2
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  0.83  0.0  0.81  1.0
  As  As1  1  0.7  0.0  0.47  1.0
  Pt  Pt2  1  0.34  0.0  0.09  1.0
  Pt  Pt3  1  0.07  0.0  0.01  1.0
  Pt  Pt4  1  0.19  0.0  0.19  1.0
  Pt  Pt5  1  0.46  0.0  0.26  1.0

data_AsPt2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.7
_cell_length_b   5.5
_cell_length_c   5.58
_cell_angle_alpha   107.9
_cell_angle_beta   90.0
_cell_angle_gamma   109.68
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AsPt2
_chemical_formula_sum   'As2 Pt4'
_cell_volume   101.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.07  0.17  1.0
  Pt  Pt1  2  0.0  0.31  0.37  1.0
  Pt  Pt2  2  0.0  0.42  0.55  1.0

As As Pt Pt Pt Pt
As As Pt Pt Pt Pt 0 3 + o + 1 5 o o o 2 4 o o o 2 5 o o o 3 4 o o o 