data_Ca2LaTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   10.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaTi
_chemical_formula_sum   'Ca2 La1 Ti1'
_cell_volume   133.29
_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  0.49  0.0  0.43  1.0
  Ca  Ca1  1  0.0  0.0  0.64  1.0
  La  La2  1  0.49  0.0  0.64  1.0
  Ti  Ti3  1  0.0  0.0  0.65  1.0

data_Ca2LaTi
_symmetry_space_group_name_H-M   P2
_cell_length_a   3.61
_cell_length_b   10.24
_cell_length_c   3.61
_cell_angle_alpha   90.0
_cell_angle_beta   92.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Ca2LaTi
_chemical_formula_sum   'Ca2 La1 Ti1'
_cell_volume   133.29
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.57  0.0  1.0
  Ca  Ca1  1  0.5  0.36  0.0  1.0
  La  La2  1  0.0  0.36  0.0  1.0
  Ti  Ti3  1  0.5  0.35  0.0  1.0

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