data_[Li1Cl5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.0635]
_cell_length_b [4.9546]
_cell_length_c [9.5992]
_cell_angle_alpha [102.1162]
_cell_angle_beta [95.6089]
_cell_angle_gamma [107.1274]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCl5]
_chemical_formula_sum '[Li1 Cl5]'
_cell_volume [177.9255]
_cell_formula_units_Z [1]
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  1  0.6852  0.8961  0.0991  1.0
  Cl  Cl1  1  0.1893  0.9662  0.9726  1.0
  Cl  Cl2  1  0.2637  0.1273  0.7279  1.0
  Cl  Cl3  1  0.3285  0.2612  0.5416  1.0
  Cl  Cl4  1  0.4310  0.8018  0.3294  1.0
  Cl  Cl5  1  0.7690  0.4474  0.1628  1.0
]