data_LiCaCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   4.24
_cell_angle_alpha   100.56
_cell_angle_beta   100.56
_cell_angle_gamma   91.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaCl2
_chemical_formula_sum   'Li1 Ca1 Cl2'
_cell_volume   119.84
_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
  Ca  Ca0  1  0.77  0.0  0.0  1.0
  Cl  Cl1  1  0.89  0.94  0.0  1.0
  Cl  Cl2  1  0.89  0.06  0.0  1.0

data_LiCaCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   91.66
_cell_angle_beta   100.56
_cell_angle_gamma   100.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaCl2
_chemical_formula_sum   'Li1 Ca1 Cl2'
_cell_volume   119.84
_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
  Ca  Ca1  1  0.0  0.77  0.0  1.0
  Cl  Cl2  1  0.0  0.89  0.06  1.0
  Cl  Cl3  1  0.0  0.89  0.94  1.0

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