data_[Ba3C3S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.7487]
_cell_length_b [4.7487]
_cell_length_c [10.2092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ba3C3S]
_chemical_formula_sum '[Ba3 C3 S1]'
_cell_volume [199.3731]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5038  1
  Ba  Ba1  1  0.3333  0.6667  0.8499  1
  Ba  Ba2  1  0.6667  0.3333  0.1863  1
  C  C3  1  0.3333  0.6667  0.1137  1
  C  C4  1  0.3333  0.6667  0.2452  1
  C  C5  1  0.3333  0.6667  0.3755  1
  S  S6  1  0.6667  0.3333  0.7123  1
]