data_[Sm2B12Ir10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.6125]
_cell_length_b [8.1300]
_cell_length_c [5.4748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3695]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SmB6Ir5]
_chemical_formula_sum '[Sm2 B12 Ir10]'
_cell_volume [294.2395]
_cell_formula_units_Z [2]
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
[
  Sm  Sm0  2  0.1836  0.0000  0.1921  1
  B  B1  4  0.1174  0.1102  0.7217  1
  B  B2  4  0.3163  0.3143  0.2177  1
  B  B3  2  0.1354  0.5000  0.2280  1
  B  B4  2  0.3673  0.0000  0.7330  1
  Ir  Ir5  4  0.0031  0.3204  0.4937  1
  Ir  Ir6  4  0.0382  0.3106  0.9830  1
  Ir  Ir7  2  0.3635  0.5000  0.5150  1
]