data_[Li4Zr4Cl20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Zr  1.3300  1.5500  0.8600
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0002]
_cell_length_b [10.0330]
_cell_length_c [9.6728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiZrCl5]
_chemical_formula_sum '[Li4 Zr4 Cl20]'
_cell_volume [842.3418]
_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
[
  Li  Li0  4  0.0000  0.3735  0.7500  1.0
  Zr  Zr1  4  0.2500  0.2500  0.5000  1.0
  Cl  Cl2  8  0.1266  0.2162  0.6631  1.0
  Cl  Cl3  8  0.1735  0.4856  0.4633  1.0
  Cl  Cl4  4  0.0000  0.1762  0.2500  1.0
]