data_CrBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   150.78
_cell_angle_beta   123.65
_cell_angle_gamma   64.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBrCl2
_chemical_formula_sum   'Cr1 Br1 Cl2'
_cell_volume   99.82
_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  0.0  1.0
  Br  Br0  1  0.0  0.0  0.31  1.0
  Cl  Cl1  1  0.0  0.97  0.61  1.0
  Cl  Cl2  1  0.59  0.0  0.7  1.0

data_CrBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.93
_cell_length_c   6.28
_cell_angle_alpha   118.17
_cell_angle_beta   104.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBrCl2
_chemical_formula_sum   'Cr1 Br1 Cl2'
_cell_volume   99.82
_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  Cr0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.69  0.69  0.69  1.0
  Cl  Cl2  1  0.39  0.36  0.36  1.0
  Cl  Cl3  1  0.89  0.3  0.89  1.0

Cr Br Cl Cl