data_[Sm4Hf4Sb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Hf  1.3000  1.5500  0.8500
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [13.3597]
_cell_length_b [6.3885]
_cell_length_c [6.3373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [SmHfSb3]
_chemical_formula_sum '[Sm4 Hf4 Sb12]'
_cell_volume [540.8831]
_cell_formula_units_Z [4]
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  4  0.3177  0.5126  0.2500  1.0
  Hf  Hf1  4  0.0907  0.2500  0.0000  1.0
  Sb  Sb2  4  0.0815  0.6218  0.2500  1.0
  Sb  Sb3  4  0.2402  0.0095  0.2500  1.0
  Sb  Sb4  4  0.4960  0.2500  0.0000  1.0
]