data_ReB2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   25.64
_cell_angle_beta   25.64
_cell_angle_gamma   25.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReB2Ir
_chemical_formula_sum   'Re1 B2 Ir1'
_cell_volume   43.7
_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
  Re  Re3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.65  1.0
  B  B1  1  0.0  0.0  0.98  1.0
  Ir  Ir2  1  0.0  0.0  0.32  1.0

data_ReB2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.94
_cell_length_b   2.85
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   104.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ReB2Ir
_chemical_formula_sum   'Re2 B4 Ir2'
_cell_volume   87.41
_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
  Re  Re0  2  0.0  0.0  0.0  1.0
  B  B1  2  0.0  0.0  0.02  1.0
  B  B2  2  0.0  0.0  0.35  1.0
  Ir  Ir3  2  0.0  0.0  0.68  1.0

Re B B Ir