data_CaLaTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   7.36
_cell_angle_alpha   93.87
_cell_angle_beta   93.87
_cell_angle_gamma   37.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaTi2
_chemical_formula_sum   'Ca1 La1 Ti2'
_cell_volume   109.96
_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
  Ca  Ca0  1  0.44  0.0  0.01  1.0
  La  La1  1  0.85  0.0  0.44  1.0
  Ti  Ti2  1  0.8  0.0  0.86  1.0
  Ti  Ti3  1  0.98  0.0  0.04  1.0

data_CaLaTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.94
_cell_length_c   7.36
_cell_angle_alpha   93.87
_cell_angle_beta   90.0
_cell_angle_gamma   108.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaTi2
_chemical_formula_sum   'Ca1 La1 Ti2'
_cell_volume   109.96
_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
  Ca  Ca0  1  0.0  0.56  0.99  1.0
  La  La1  1  0.0  0.15  0.56  1.0
  Ti  Ti2  1  0.0  0.02  0.96  1.0
  Ti  Ti3  1  0.0  0.2  0.14  1.0

Ca La Ti Ti
Ca La Ti Ti 0 3 - o o 0 2 o o - 0 1 o o o 1 2 o o o 1 1 + - o 1 3 o o o 2 3 o o + 