data_[Li4Ca2Hf4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Hf  1.3000  1.5500  0.8500
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.7023]
_cell_length_b [8.7023]
_cell_length_c [3.0092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Li2CaHf2]
_chemical_formula_sum '[Li4 Ca2 Hf4]'
_cell_volume [227.8912]
_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  4  0.1683  0.3317  0.0000  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  Hf  Hf2  4  0.1267  0.6267  0.5000  1
]