data_[Ba4Nb4S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7969]
_cell_length_b [6.3451]
_cell_length_c [10.6453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4263]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaNbS3]
_chemical_formula_sum '[Ba4 Nb4 S12]'
_cell_volume [517.5289]
_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  0.3483  0.7264  0.8377  1
  Nb  Nb1  4  0.0690  0.2126  0.5688  1
  S  S2  4  0.0532  0.0727  0.3551  1
  S  S3  4  0.1865  0.5733  0.5199  1
  S  S4  4  0.3619  0.2009  0.7693  1
]