data_[Hf16In4Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.1894]
_cell_length_b [6.1582]
_cell_length_c [6.1562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf4InSe]
_chemical_formula_sum '[Hf16 In4 Se4]'
_cell_volume [520.7205]
_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
[
  Hf  Hf0  8  0.0904  0.3873  0.1361  1
  Hf  Hf1  8  0.1794  0.1238  0.5876  1
  In  In2  4  0.0000  0.0576  0.7500  1
  Se  Se3  4  0.2500  0.2500  0.0000  1
]