data_LiCa2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   5.84
_cell_angle_alpha   108.16
_cell_angle_beta   108.16
_cell_angle_gamma   31.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Ti
_chemical_formula_sum   'Li1 Ca2 Ti1'
_cell_volume   116.47
_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  Li2  1  0.81  0.0  0.85  1.0
  Ca  Ca0  1  0.12  0.0  0.31  1.0
  Ca  Ca1  1  0.48  0.0  0.86  1.0
  Ti  Ti3  1  0.02  0.0  0.26  1.0

data_LiCa2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.84
_cell_length_c   6.33
_cell_angle_alpha   108.16
_cell_angle_beta   105.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Ti
_chemical_formula_sum   'Li1 Ca2 Ti1'
_cell_volume   116.47
_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  0.85  0.81  1.0
  Ca  Ca1  1  0.0  0.31  0.12  1.0
  Ca  Ca2  1  0.0  0.86  0.48  1.0
  Ti  Ti3  1  0.0  0.26  0.02  1.0

Li Ca Ca Ti
Li Ca Ca Ti 0 2 o o o 0 3 + o + 1 3 o o o 