data_NaCa2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   11.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Ti
_chemical_formula_sum   'Na1 Ca2 Ti1'
_cell_volume   128.46
_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
  Na  Na2  1  0.0  0.0  0.65  1.0
  Ca  Ca0  1  0.0  0.0  0.31  1.0
  Ca  Ca1  1  0.96  0.0  0.87  1.0
  Ti  Ti3  1  0.96  0.0  0.91  1.0

data_NaCa2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   11.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Ti
_chemical_formula_sum   'Na1 Ca2 Ti1'
_cell_volume   128.46
_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
  Na  Na0  1  0.0  0.0  0.65  1.0
  Ca  Ca1  1  0.0  0.0  0.31  1.0
  Ca  Ca2  1  0.96  0.0  0.87  1.0
  Ti  Ti3  1  0.96  0.0  0.91  1.0

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