data_[Sm2B2S8]
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 [P2_1/m]
_cell_length_a [5.1682]
_cell_length_b [8.7766]
_cell_length_c [5.8646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4349]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SmBS4]
_chemical_formula_sum '[Sm2 B2 S8]'
_cell_volume [263.1321]
_cell_formula_units_Z [2]
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  2  0.3705  0.2500  0.3304  1
  B  B1  2  0.1664  0.7500  0.1372  1
  S  S2  4  0.3351  0.5811  0.2914  1
  S  S3  2  0.1510  0.7500  0.8181  1
  S  S4  2  0.1959  0.2500  0.7794  1
]