data_AsPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsPt3
_chemical_formula_sum   'As2 Pt6'
_cell_volume   128.97
_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  0.79  0.61  0.58  1.0
  As  As1  1  0.0  0.23  0.19  1.0
  Pt  Pt2  1  0.4  0.81  0.19  1.0
  Pt  Pt3  1  0.19  0.81  0.19  1.0
  Pt  Pt4  1  0.79  0.23  0.19  1.0
  Pt  Pt5  1  0.4  0.03  0.58  1.0
  Pt  Pt6  1  0.6  0.03  0.58  1.0
  Pt  Pt7  1  0.0  0.61  0.58  1.0

data_AsPt3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.77
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AsPt3
_chemical_formula_sum   'As2 Pt6'
_cell_volume   128.97
_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  0.19  0.4  0.19  1.0
  Pt  Pt1  2  0.19  0.0  0.61  1.0
  Pt  Pt2  2  0.19  0.2  0.61  1.0
  Pt  Pt3  2  0.19  0.6  0.19  1.0

As As Pt Pt Pt Pt Pt Pt
As As Pt Pt Pt Pt Pt Pt 0 7 + o o 1 4 - o o 2 3 o o o 5 6 o o o 