data_[Cs6Er4Hf2S12]
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
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8714]
_cell_length_b [11.9013]
_cell_length_c [8.3787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3Er2HfS6]
_chemical_formula_sum '[Cs6 Er4 Hf2 S12]'
_cell_volume [659.0733]
_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  4  0.0000  0.1688  0.5000  1.0
  Cs  Cs1  2  0.0000  0.5000  0.5000  1.0
  Er  Er2  4  0.0000  0.3335  0.0000  1.0
  Hf  Hf3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2187  0.1591  0.1786  1.0
  S  S5  4  0.2419  0.5000  0.1797  1.0
]