data_[Sm4B4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.4230]
_cell_length_b [6.0578]
_cell_length_c [8.8811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SmBS3]
_chemical_formula_sum '[Sm4 B4 S12]'
_cell_volume [399.3597]
_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  0.1180  0.0623  0.2580  1
  B  B1  4  0.1453  0.5989  0.4280  1
  S  S2  4  0.0021  0.3898  0.7666  1
  S  S3  4  0.1743  0.8319  0.5560  1
  S  S4  4  0.2038  0.8647  0.9575  1
]