data_[Li6Hf2Mg4Se12]
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
  Mg  1.3100  1.5000  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6617]
_cell_length_b [11.5405]
_cell_length_c [6.7996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Hf(MgSe3)2]
_chemical_formula_sum '[Li6 Hf2 Mg4 Se12]'
_cell_volume [493.8292]
_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  0.0000  0.1638  0.5000  1.0
  Li  Li1  2  0.0000  0.5000  0.5000  1.0
  Hf  Hf2  2  0.0000  0.0000  0.0000  1.0
  Mg  Mg3  4  0.0000  0.3329  0.0000  1.0
  Se  Se4  8  0.2449  0.8363  0.2441  1.0
  Se  Se5  4  0.2468  0.0000  0.7578  1.0
]