data_[Ba8Sm4Mn4S20]
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
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1840]
_cell_length_b [18.0896]
_cell_length_c [13.0692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SmMnS5]
_chemical_formula_sum '[Ba8 Sm4 Mn4 S20]'
_cell_volume [989.1744]
_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  0.1237  0.6931  1.0
  Ba  Ba1  4  0.0000  0.1252  0.3398  1.0
  Sm  Sm2  4  0.0000  0.1987  0.0325  1.0
  Mn  Mn3  4  0.0000  0.4419  0.4224  1.0
  S  S4  4  0.0000  0.0379  0.9942  1.0
  S  S5  4  0.0000  0.3040  0.6722  1.0
  S  S6  4  0.0000  0.3166  0.3807  1.0
  S  S7  4  0.0000  0.3465  0.0169  1.0
  S  S8  4  0.0000  0.5000  0.2723  1.0
]