data_[Ba8Sm4Sn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sm  1.1700  1.8500  1.2290
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4145]
_cell_length_b [18.1296]
_cell_length_c [12.8403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SmSnS5]
_chemical_formula_sum '[Ba8 Sm4 Sn4 S20]'
_cell_volume [1027.6540]
_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
[
  Ba  Ba0  4  0.0000  0.1133  0.6825  1.0
  Ba  Ba1  4  0.0000  0.1322  0.3117  1.0
  Sm  Sm2  4  0.0000  0.2132  0.0192  1.0
  Sn  Sn3  4  0.0000  0.4537  0.4527  1.0
  S  S4  4  0.0000  0.0514  0.0499  1.0
  S  S5  4  0.0000  0.2878  0.6581  1.0
  S  S6  4  0.0000  0.3178  0.3757  1.0
  S  S7  4  0.0000  0.3611  0.0006  1.0
  S  S8  4  0.0000  0.4957  0.7734  1.0
]