data_LiCa2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   3.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Cl
_chemical_formula_sum   'Li1 Ca2 Cl1'
_cell_volume   116.19
_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  0.9  0.13  0.8  1.0
  Ca  Ca1  1  0.9  0.87  0.8  1.0
  Cl  Cl2  1  0.79  0.0  0.0  1.0

data_LiCa2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   96.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Cl
_chemical_formula_sum   'Li1 Ca2 Cl1'
_cell_volume   116.19
_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  0.8  0.9  0.13  1.0
  Ca  Ca2  1  0.8  0.9  0.87  1.0
  Cl  Cl3  1  -0.0  0.79  0.0  1.0

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