data_Na2CaTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   131.01
_cell_angle_beta   131.01
_cell_angle_gamma   71.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaTi
_chemical_formula_sum   'Na2 Ca1 Ti1'
_cell_volume   125.06
_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  Na1  1  0.0  0.52  0.46  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.92  1.0
  Ti  Ti3  1  0.52  0.0  0.46  1.0

data_Na2CaTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   6.08
_cell_angle_alpha   114.5
_cell_angle_beta   114.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaTi
_chemical_formula_sum   'Na2 Ca1 Ti1'
_cell_volume   125.06
_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  0.0  1.0
  Na  Na1  1  0.06  0.52  0.06  1.0
  Ca  Ca2  1  0.08  0.0  0.08  1.0
  Ti  Ti3  1  0.54  0.0  0.06  1.0

Na Na Ca Ti