data_CuBIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   31.97
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBIr2
_chemical_formula_sum   'Cu1 B1 Ir2'
_cell_volume   49.39
_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
  Cu  Cu1  1  0.74  0.0  0.15  1.0
  B  B0  1  0.0  0.0  0.32  1.0
  Ir  Ir2  1  0.0  0.0  0.47  1.0
  Ir  Ir3  1  0.74  0.0  0.02  1.0

data_CuBIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   3.48
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   105.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBIr2
_chemical_formula_sum   'Cu1 B1 Ir2'
_cell_volume   49.39
_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
  Cu  Cu0  1  0.85  0.74  0.85  1.0
  B  B1  1  0.68  0.0  0.68  1.0
  Ir  Ir2  1  0.53  0.0  0.53  1.0
  Ir  Ir3  1  0.98  0.74  0.98  1.0

Cu B Ir Ir
Cu B Ir Ir 0 3 o o o 1 2 o o o 