data_B2AsCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   5.25
_cell_angle_alpha   94.24
_cell_angle_beta   94.24
_cell_angle_gamma   83.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2AsCl
_chemical_formula_sum   'B2 As1 Cl1'
_cell_volume   60.84
_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
  B  B1  1  0.32  0.0  0.02  1.0
  B  B2  1  0.26  0.0  0.2  1.0
  As  As0  1  0.29  0.0  0.61  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

data_B2AsCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   5.25
_cell_angle_alpha   85.76
_cell_angle_beta   85.76
_cell_angle_gamma   83.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2AsCl
_chemical_formula_sum   'B2 As1 Cl1'
_cell_volume   60.84
_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
  B  B0  1  0.68  0.0  0.02  1.0
  B  B1  1  0.74  0.0  0.2  1.0
  As  As2  1  0.71  0.0  0.61  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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