data_[Ba1Si2As1S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.0053]
_cell_length_b [6.0053]
_cell_length_c [8.8433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaSi2AsS8]
_chemical_formula_sum '[Ba1 Si2 As1 S8]'
_cell_volume [276.1979]
_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  0.0000  1
  Si  Si1  2  0.3333  0.6667  0.7271  1
  As  As2  1  0.0000  0.0000  0.5000  1
  S  S3  6  0.0092  0.6871  0.3283  1
  S  S4  2  0.3333  0.6667  0.9655  1
]