data_[Cs2Ba4As4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7743]
_cell_length_b [7.3564]
_cell_length_c [9.1208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsBa2(AsS3)2]
_chemical_formula_sum '[Cs2 Ba4 As4 S12]'
_cell_volume [722.5965]
_cell_formula_units_Z [2]
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
[
  Cs  Cs0  2  0.0000  0.5000  0.5000  1.0
  Ba  Ba1  4  0.1546  0.0000  0.1399  1.0
  As  As2  4  0.2035  0.0000  0.7199  1.0
  S  S3  8  0.1072  0.2343  0.8340  1.0
  S  S4  4  0.1273  0.0000  0.4885  1.0
]