data_[Ba18Cr12S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [11.9268]
_cell_length_b [11.9268]
_cell_length_c [12.9368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba3(CrS3)2]
_chemical_formula_sum '[Ba18 Cr12 S36]'
_cell_volume [1593.6964]
_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  18  0.0000  0.3843  0.2500  1
  Cr  Cr1  6  0.0000  0.0000  0.0000  1
  Cr  Cr2  6  0.0000  0.0000  0.2500  1
  S  S3  36  0.0296  0.1690  0.3787  1
]