data_Cu2BIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   3.78
_cell_length_c   4.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2BIr
_chemical_formula_sum   'Cu2 B1 Ir1'
_cell_volume   47.76
_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  0.39  0.89  0.12  1.0
  Cu  Cu2  1  0.39  0.89  0.42  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.27  1.0

data_Cu2BIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   3.78
_cell_length_c   4.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2BIr
_chemical_formula_sum   'Cu2 B1 Ir1'
_cell_volume   47.76
_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  0.39  0.89  0.12  1.0
  Cu  Cu1  1  0.39  0.89  0.42  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.27  1.0

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