data_[Li6Hf2Zr4Se12]
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
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4932]
_cell_length_b [11.2457]
_cell_length_c [7.0048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Hf(ZrSe3)2]
_chemical_formula_sum '[Li6 Hf2 Zr4 Se12]'
_cell_volume [486.4102]
_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  0.1682  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
  Zr  Zr3  4  0.0000  0.3342  0.0000  1.0
  Se  Se4  8  0.2480  0.1642  0.2517  1.0
  Se  Se5  4  0.2439  0.0000  0.7479  1.0
]