data_BAsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   4.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BAsIr
_chemical_formula_sum   'B1 As1 Ir1'
_cell_volume   44.86
_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  0.0  0.0  0.99  1.0
  As  As0  1  1.0  0.03  0.16  1.0
  Ir  Ir2  1  0.75  0.01  0.27  1.0

data_BAsIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   4.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BAsIr
_chemical_formula_sum   'B1 As1 Ir1'
_cell_volume   44.86
_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  0.0  0.0  0.99  1.0
  As  As1  1  1.0  0.03  0.16  1.0
  Ir  Ir2  1  0.75  0.01  0.27  1.0

B As Ir
B As Ir 0 1 - o + 1 2 o o o 