data_LiCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   113.2
_cell_angle_beta   113.2
_cell_angle_gamma   113.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCl3
_chemical_formula_sum   'Li1 Cl3'
_cell_volume   83.44
_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  Li3  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.89  0.78  0.35  1.0
  Cl  Cl1  1  0.0  0.44  0.35  1.0
  Cl  Cl2  1  0.11  0.78  0.35  1.0

data_LiCl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   113.2
_cell_angle_beta   105.42
_cell_angle_gamma   105.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCl3
_chemical_formula_sum   'Li1 Cl3'
_cell_volume   83.44
_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  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.35  0.23  0.57  1.0
  Cl  Cl2  1  0.35  0.35  0.91  1.0
  Cl  Cl3  1  0.35  0.46  0.57  1.0

Li Cl Cl Cl
Li Cl Cl Cl 0 2 o o o 0 1 - - - 0 1 - - o 0 3 o - o 1 3 + o o 2 3 o o o 