data_[Ba10Sn2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8015]
_cell_length_b [13.5150]
_cell_length_c [7.7939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba5SnS6]
_chemical_formula_sum '[Ba10 Sn2 S12]'
_cell_volume [774.8196]
_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
[
  Ba  Ba0  4  0.0000  0.1653  0.5000  1
  Ba  Ba1  4  0.0000  0.3330  0.0000  1
  Ba  Ba2  2  0.0000  0.5000  0.5000  1
  Sn  Sn3  2  0.0000  0.0000  0.0000  1
  S  S4  8  0.2435  0.8383  0.2449  1
  S  S5  4  0.2420  0.0000  0.7562  1
]