data_[Li3Hf3Zr6S18]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.4216]
_cell_length_b [6.4216]
_cell_length_c [17.8344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiHf(ZrS3)2]
_chemical_formula_sum '[Li3 Hf3 Zr6 S18]'
_cell_volume [636.9093]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.8161  1.0
  Hf  Hf1  3  0.0000  0.0000  0.3287  1.0
  Zr  Zr2  3  0.0000  0.0000  0.0046  1.0
  Zr  Zr3  3  0.0000  0.0000  0.5087  1.0
  S  S4  9  0.0059  0.3475  0.5838  1.0
  S  S5  9  0.0273  0.6839  0.0842  1.0
]