data_[Ba8Sm4In4S20]
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
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1907]
_cell_length_b [18.4508]
_cell_length_c [13.0435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SmInS5]
_chemical_formula_sum '[Ba8 Sm4 In4 S20]'
_cell_volume [1008.5446]
_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  0.1152  0.6832  1.0
  Ba  Ba1  4  0.0000  0.1315  0.3153  1.0
  Sm  Sm2  4  0.0000  0.2122  0.0207  1.0
  In  In3  4  0.0000  0.4486  0.4423  1.0
  S  S4  4  0.0000  0.0497  0.0506  1.0
  S  S5  4  0.0000  0.2897  0.6610  1.0
  S  S6  4  0.0000  0.3162  0.3740  1.0
  S  S7  4  0.0000  0.3574  0.0029  1.0
  S  S8  4  0.0000  0.4956  0.7740  1.0
]