data_CrB2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrB2Cl
_chemical_formula_sum   'Cr1 B2 Cl1'
_cell_volume   44.53
_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  0.74  1.0
  B  B0  1  0.43  0.43  0.58  1.0
  B  B1  1  0.43  0.43  0.89  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_CrB2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrB2Cl
_chemical_formula_sum   'Cr2 B4 Cl2'
_cell_volume   89.06
_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  0.74  1.0
  B  B1  2  0.43  0.0  0.58  1.0
  B  B2  2  0.43  0.0  0.89  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

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