data_[Sm12Al4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.3939]
_cell_length_b [14.1418]
_cell_length_c [6.8652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sm3AlSe6]
_chemical_formula_sum '[Sm12 Al4 Se24]'
_cell_volume [1106.1823]
_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  8  0.1832  0.0987  0.9856  1.0
  Sm  Sm1  4  0.0000  0.4017  0.8871  1.0
  Al  Al2  4  0.0000  0.2007  0.5246  1.0
  Se  Se3  8  0.1624  0.4684  0.1855  1.0
  Se  Se4  8  0.1657  0.2652  0.6961  1.0
  Se  Se5  4  0.0000  0.0413  0.6635  1.0
  Se  Se6  4  0.0000  0.2183  0.1758  1.0
]