data_[Ba12Nb6Cr6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nb  1.6000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.8635]
_cell_length_b [6.8635]
_cell_length_c [34.3796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2NbCrS6]
_chemical_formula_sum '[Ba12 Nb6 Cr6 S36]'
_cell_volume [1402.5478]
_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  0.1194  1.0
  Ba  Ba1  6  0.0000  0.0000  0.2942  1.0
  Nb  Nb2  3  -0.0000  -0.0000  0.5000  1.0
  Nb  Nb3  3  0.0000  0.0000  0.0000  1.0
  Cr  Cr4  6  0.0000  0.0000  0.4152  1.0
  S  S5  18  0.0029  0.5014  0.2920  1.0
  S  S6  18  0.0066  0.5033  0.1224  1.0
]