data_[Cs12Er4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4825]
_cell_length_b [14.6380]
_cell_length_c [8.5506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3ErS3]
_chemical_formula_sum '[Cs12 Er4 S12]'
_cell_volume [1161.2126]
_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  0.0000  0.1848  0.5000  1
  Cs  Cs1  4  0.0000  0.2548  0.0000  1
  Cs  Cs2  4  0.1233  0.5000  0.3597  1
  Er  Er3  4  0.1724  0.0000  0.1427  1
  S  S4  8  0.1979  0.3583  0.7291  1
  S  S5  4  0.0966  0.0000  0.8279  1
]