data_[Sm12Bi4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.8315]
_cell_length_b [13.6525]
_cell_length_c [6.9504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sm3BiS6]
_chemical_formula_sum '[Sm12 Bi4 S24]'
_cell_volume [1027.8021]
_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  0.1865  0.1010  0.9820  1.0
  Sm  Sm1  4  0.0000  0.4041  0.8895  1.0
  Bi  Bi2  4  0.0000  0.1777  0.4980  1.0
  S  S3  8  0.1646  0.4708  0.1824  1.0
  S  S4  8  0.1700  0.2671  0.7029  1.0
  S  S5  4  0.0000  0.0087  0.7453  1.0
  S  S6  4  0.0000  0.2300  0.1179  1.0
]