data_[Sn4B4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5566]
_cell_length_b [6.4298]
_cell_length_c [11.6725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.7005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnBS3]
_chemical_formula_sum '[Sn4 B4 S12]'
_cell_volume [471.9496]
_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
[
  Sn  Sn0  4  0.3667  0.7439  0.7908  1
  B  B1  4  0.0987  0.1522  0.5844  1
  S  S2  4  0.0546  0.0572  0.4064  1
  S  S3  4  0.0723  0.6026  0.4773  1
  S  S4  4  0.3860  0.1691  0.7761  1
]