data_[Cs2Hf2Cu2Se2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hf  1.3000  1.5500  0.8500
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [10.0661]
_cell_length_b [3.9860]
_cell_length_c [9.4521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CsHfCuSeS2]
_chemical_formula_sum '[Cs2 Hf2 Cu2 Se2 S4]'
_cell_volume [379.2517]
_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  0.2500  0.0000  0.5490  1
  Hf  Hf1  2  0.0000  0.0000  0.0000  1
  Cu  Cu2  2  0.2500  0.0000  0.1578  1
  Se  Se3  2  0.2500  0.0000  0.9094  1
  S  S4  4  0.0515  0.0000  0.2528  1
]