data_[Ba12Zr6Ti6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.9618]
_cell_length_b [6.9618]
_cell_length_c [35.2806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2ZrTiS6]
_chemical_formula_sum '[Ba12 Zr6 Ti6 S36]'
_cell_volume [1480.8318]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1269  1
  Ba  Ba1  6  0.0000  0.0000  0.2922  1
  Zr  Zr2  6  0.0000  0.0000  0.4131  1
  Ti  Ti3  3  -0.0000  -0.0000  0.5000  1
  Ti  Ti4  3  0.0000  0.0000  0.0000  1
  S  S5  18  0.0032  0.5016  0.1258  1
  S  S6  18  0.0099  0.5049  0.7064  1
]