data_[Ba12Sn4Te4S16]
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
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.0395]
_cell_length_b [16.7659]
_cell_length_c [9.8459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3SnTeS4]
_chemical_formula_sum '[Ba12 Sn4 Te4 S16]'
_cell_volume [1162.0445]
_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  8  0.0000  0.3474  0.0173  1
  Ba  Ba1  4  0.0000  0.0486  0.2500  1
  Sn  Sn2  4  0.0000  0.1840  0.7500  1
  Te  Te3  4  0.0000  0.4953  0.7500  1
  S  S4  8  0.0000  0.1054  0.5492  1
  S  S5  8  0.2256  0.2324  0.2500  1
]