data_Cr2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.91
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2BrCl
_chemical_formula_sum   'Cr2 Br1 Cl1'
_cell_volume   93.06
_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  Cr2  1  0.85  0.95  0.55  1.0
  Cr  Cr3  1  0.0  0.0  0.96  1.0
  Br  Br0  1  0.85  0.95  0.76  1.0
  Cl  Cl1  1  0.0  0.0  0.83  1.0

data_Cr2BrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.91
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2BrCl
_chemical_formula_sum   'Cr2 Br1 Cl1'
_cell_volume   93.06
_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  0.96  1.0
  Cr  Cr1  1  0.85  0.95  0.55  1.0
  Br  Br2  1  0.85  0.95  0.76  1.0
  Cl  Cl3  1  0.0  0.0  0.83  1.0

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