data_SrI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.5
_cell_length_b   5.0
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrI2
_chemical_formula_sum   'Sr4 I8'
_cell_volume   530.62
_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
  Sr  Sr8  1  0.13  0.75  0.12  1.0
  Sr  Sr9  1  0.12  0.25  0.37  1.0
  Sr  Sr10  1  0.38  0.75  0.13  1.0
  Sr  Sr11  1  0.37  0.25  0.38  1.0
  I  I0  1  0.9  0.75  0.2  1.0
  I  I1  1  0.35  0.25  0.44  1.0
  I  I2  1  0.15  0.75  0.05  1.0
  I  I3  1  0.6  0.25  0.3  1.0
  I  I4  1  0.73  0.75  0.49  1.0
  I  I5  1  0.52  0.25  0.24  1.0
  I  I6  1  0.98  0.75  0.26  1.0
  I  I7  1  0.77  0.25  0.01  1.0

data_SrI2
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   8.5
_cell_length_b   5.0
_cell_length_c   12.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   SrI2
_chemical_formula_sum   'Sr4 I8'
_cell_volume   530.62
_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'
  4  'x, -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
  Sr  Sr0  2  0.12  0.75  0.87  1.0
  Sr  Sr1  2  0.13  0.75  0.12  1.0
  I  I2  2  0.01  0.25  0.73  1.0
  I  I3  2  0.05  0.75  0.35  1.0
  I  I4  2  0.2  0.75  0.1  1.0
  I  I5  2  0.24  0.25  0.48  1.0

Sr Sr Sr Sr I I I I I I I I