data_As2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2BrCl
_chemical_formula_sum   'As2 Br1 Cl1'
_cell_volume   123.93
_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
  As  As0  1  0.96  0.96  0.02  1.0
  As  As1  1  0.0  0.0  0.91  1.0
  Br  Br2  1  0.96  0.96  0.39  1.0
  Cl  Cl3  1  0.0  0.0  0.75  1.0

data_As2BrCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   As2BrCl
_chemical_formula_sum   'As4 Br2 Cl2'
_cell_volume   247.85
_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
  As  As0  2  0.0  0.0  0.91  1.0
  As  As1  2  0.46  0.5  0.02  1.0
  Br  Br2  2  0.46  0.5  0.39  1.0
  Cl  Cl3  2  0.0  0.0  0.75  1.0

As As Br Cl
As As Br Cl 0 1 + + - 0 2 o o o 1 3 o o o 2 3 + + o 