data_[Cs4Cu12S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7145]
_cell_length_b [3.9457]
_cell_length_c [8.8505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsCu3S2]
_chemical_formula_sum '[Cs4 Cu12 S8]'
_cell_volume [479.5420]
_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
[
  Cs  Cs0  4  0.1381  0.0000  0.0441  1.0
  Cu  Cu1  4  0.0646  0.0000  0.4119  1.0
  Cu  Cu2  4  0.0903  0.5000  0.6267  1.0
  Cu  Cu3  4  0.1906  0.5000  0.4222  1.0
  S  S4  4  0.0272  0.5000  0.2586  1.0
  S  S5  4  0.1859  0.0000  0.6682  1.0
]