data_CrBCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   130.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBCl2
_chemical_formula_sum   'Cr1 B1 Cl2'
_cell_volume   77.7
_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  0.49  0.0  0.7  1.0
  B  B0  1  0.0  0.0  0.07  1.0
  Cl  Cl1  1  0.49  0.0  0.78  1.0
  Cl  Cl2  1  0.0  0.0  0.5  1.0

data_CrBCl2
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.99
_cell_length_b   8.03
_cell_length_c   3.57
_cell_angle_alpha   90.0
_cell_angle_beta   114.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   CrBCl2
_chemical_formula_sum   'Cr1 B1 Cl2'
_cell_volume   77.7
_cell_formula_units_Z   1
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  1  0.0  0.3  0.5  1.0
  B  B1  1  0.0  0.93  0.0  1.0
  Cl  Cl2  1  0.0  0.22  0.5  1.0
  Cl  Cl3  1  0.0  0.5  0.0  1.0

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