data_[Sm18Hf6Se36]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.5288]
_cell_length_b [12.5288]
_cell_length_c [12.0974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sm3HfSe6]
_chemical_formula_sum '[Sm18 Hf6 Se36]'
_cell_volume [1644.5415]
_cell_formula_units_Z [6]
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  18  0.0517  0.6134  0.3183  1.0
  Hf  Hf1  3  0.0000  0.0000  0.0000  1.0
  Hf  Hf2  3  0.0000  0.0000  0.5000  1.0
  Se  Se3  18  0.0333  0.8286  0.3939  1.0
  Se  Se4  18  0.0511  0.8522  0.8813  1.0
]