data_[Li2Hf2Cu2Se4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [P2_1/m]
_cell_length_a [7.4377]
_cell_length_b [3.7261]
_cell_length_c [8.9467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiHfCuSe2S]
_chemical_formula_sum '[Li2 Hf2 Cu2 Se4 S2]'
_cell_volume [240.3190]
_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
[
  Li  Li0  2  0.2616  0.2500  0.3160  1
  Hf  Hf1  2  0.3104  0.7500  0.8207  1
  Cu  Cu2  2  0.0870  0.2500  0.5886  1
  Se  Se3  2  0.0713  0.2500  0.8544  1
  Se  Se4  2  0.4186  0.7500  0.1483  1
  S  S5  2  0.2538  0.7500  0.5319  1
]