data_ScB2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   137.76
_cell_angle_beta   137.76
_cell_angle_gamma   61.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScB2Ir
_chemical_formula_sum   'Sc1 B2 Ir1'
_cell_volume   47.89
_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
  Sc  Sc3  1  0.0  0.0  0.09  1.0
  B  B0  1  0.0  0.71  0.04  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.71  0.0  0.04  1.0

data_ScB2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   4.75
_cell_angle_alpha   111.12
_cell_angle_beta   111.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScB2Ir
_chemical_formula_sum   'Sc1 B2 Ir1'
_cell_volume   47.89
_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
  Sc  Sc0  1  0.09  0.09  0.09  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.33  0.04  0.33  1.0
  Ir  Ir3  1  0.04  0.33  0.33  1.0

Sc B B Ir
Sc B B Ir 0 2 o o o 0 1 o - o 0 3 - o o 1 3 - + o 