data_CrI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.27
_cell_length_b   9.27
_cell_length_c   3.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrI3
_chemical_formula_sum   'Cr2 I6'
_cell_volume   276.86
_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
  Cr  Cr0  1  0.0  0.35  0.93  1.0
  Cr  Cr1  1  0.63  0.68  0.79  1.0
  I  I2  1  0.0  0.3  0.79  1.0
  I  I3  1  0.78  0.38  0.79  1.0
  I  I4  1  0.22  0.38  0.79  1.0
  I  I5  1  0.63  0.73  0.93  1.0
  I  I6  1  0.86  0.65  0.93  1.0
  I  I7  1  0.41  0.65  0.93  1.0

data_CrI3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.72
_cell_length_b   9.27
_cell_length_c   9.27
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CrI3
_chemical_formula_sum   'Cr2 I6'
_cell_volume   276.86
_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
  Cr  Cr0  2  0.43  0.32  0.66  1.0
  I  I1  2  0.43  0.46  0.36  1.0
  I  I2  2  0.43  0.68  0.28  1.0
  I  I3  2  0.43  0.9  0.36  1.0

Cr Cr I I I I I I