data_CrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCl3
_chemical_formula_sum   'Cr1 Cl3'
_cell_volume   83.76
_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
  Cr  Cr3  1  0.0  0.0  0.29  1.0
  Cl  Cl0  1  0.56  0.56  0.77  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.56  0.56  0.82  1.0

data_CrCl3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrCl3
_chemical_formula_sum   'Cr2 Cl6'
_cell_volume   167.52
_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
  Cr  Cr0  2  0.0  0.0  0.29  1.0
  Cl  Cl1  2  0.0  0.0  0.0  1.0
  Cl  Cl2  2  0.06  0.5  0.77  1.0
  Cl  Cl3  2  0.06  0.5  0.82  1.0

Cr Cl Cl Cl
Cr Cl Cl Cl 0 0 + o o 0 0 o + o 0 2 o o o 1 3 o o o 1 2 + + + 1 2 + o + 1 2 o + + 1 2 o o + 2 3 - - - 2 3 - o - 2 3 o - - 2 3 o o - 2 2 + o o 2 2 o + o 