data_ScB2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   2.95
_cell_angle_alpha   105.4
_cell_angle_beta   105.4
_cell_angle_gamma   95.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScB2Ir
_chemical_formula_sum   'Sc1 B2 Ir1'
_cell_volume   48.21
_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  0.0  1.0
  B  B0  1  0.83  0.43  0.36  1.0
  B  B1  1  0.83  0.57  0.36  1.0
  Ir  Ir2  1  0.84  0.0  0.0  1.0

data_ScB2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.23
_cell_length_c   4.23
_cell_angle_alpha   95.71
_cell_angle_beta   105.4
_cell_angle_gamma   105.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScB2Ir
_chemical_formula_sum   'Sc1 B2 Ir1'
_cell_volume   48.21
_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  0.0  0.0  0.0  1.0
  B  B1  1  0.36  0.83  0.43  1.0
  B  B2  1  0.36  0.83  0.57  1.0
  Ir  Ir3  1  0.0  0.84  0.0  1.0

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