data_As3Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   121.1
_cell_angle_beta   121.1
_cell_angle_gamma   88.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As3Pt
_chemical_formula_sum   'As3 Pt1'
_cell_volume   71.21
_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  0.3  0.68  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.3  0.0  0.68  1.0
  Pt  Pt3  1  0.0  0.0  0.36  1.0

data_As3Pt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   134.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   As3Pt
_chemical_formula_sum   'As6 Pt2'
_cell_volume   142.43
_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  4  0.47  0.15  0.62  1.0
  As  As1  2  0.0  0.0  0.0  1.0
  Pt  Pt2  2  0.14  0.5  0.64  1.0

As As As Pt
As As As Pt 0 3 o o o 1 3 o o o 2 3 o o o 