data_PtI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   8.54
_cell_length_c   30.71
_cell_angle_alpha   90.0
_cell_angle_beta   102.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtI2
_chemical_formula_sum   'Pt4 I8'
_cell_volume   1794.16
_cell_formula_units_Z   4
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
  Pt  Pt0  1  0.11  0.02  0.17  1.0
  Pt  Pt1  1  0.61  0.26  0.17  1.0
  Pt  Pt2  1  0.61  0.52  0.07  1.0
  Pt  Pt3  1  0.11  0.76  0.07  1.0
  I  I4  1  0.88  0.8  0.12  1.0
  I  I5  1  0.38  0.47  0.12  1.0
  I  I6  1  0.35  0.22  0.22  1.0
  I  I7  1  0.85  0.06  0.22  1.0
  I  I8  1  0.37  0.72  0.02  1.0
  I  I9  1  0.87  0.56  0.02  1.0
  I  I10  1  0.84  0.3  0.11  1.0
  I  I11  1  0.34  0.97  0.11  1.0

Pt Pt Pt Pt I I I I I I I I 0 4 - - o 0 7 - o o 0 11 o - o 0 6 o o o 1 6 o o o 1 5 o o o 1 7 o o o 1 10 o o o 2 5 o o o 2 8 o o o 2 10 o o o 2 9 o o o 3 9 - o o 3 4 - o o 3 8 o o o 3 11 o o o 
data_PtI2
_symmetry_space_group_name_H-M   P2_1/c
_cell_length_a   30.0
_cell_length_b   8.54
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   14
_chemical_formula_structural   PtI2
_chemical_formula_sum   'Pt4 I8'
_cell_volume   1794.16
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z+1/2'
  4  'x, -y+1/2, z+1/2'
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
  Pt  Pt0  4  0.05  0.63  0.05  1.0
  I  I1  4  0.0  0.08  0.73  1.0
  I  I2  4  0.1  0.67  0.36  1.0
