data_[Hf2In2Cu2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.7820]
_cell_length_b [3.8491]
_cell_length_c [9.4038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HfInCuSe3]
_chemical_formula_sum '[Hf2 In2 Cu2 Se6]'
_cell_volume [296.7127]
_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
[
  Hf  Hf0  2  0.3133  0.7500  0.8349  1.0
  In  In1  2  0.2159  0.2500  0.2561  1.0
  Cu  Cu2  2  0.0811  0.2500  0.5998  1.0
  Se  Se3  2  0.1149  0.2500  0.8695  1.0
  Se  Se4  2  0.2256  0.7500  0.5378  1.0
  Se  Se5  2  0.4628  0.7500  0.1490  1.0
]