data_[Sm12Sb4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.8181]
_cell_length_b [13.5971]
_cell_length_c [6.9112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sm3SbS6]
_chemical_formula_sum '[Sm12 Sb4 S24]'
_cell_volume [1016.6008]
_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  0.1850  0.1006  0.0167  1.0
  Sm  Sm1  4  0.0000  0.4034  0.1092  1.0
  Sb  Sb2  4  0.0000  0.1772  0.4984  1.0
  S  S3  8  0.1647  0.4718  0.8154  1.0
  S  S4  8  0.1655  0.2640  0.3062  1.0
  S  S5  4  0.0000  0.0111  0.2562  1.0
  S  S6  4  0.0000  0.2312  0.8742  1.0
]