data_CaTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   10.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi
_chemical_formula_sum   'Ca2 Ti2'
_cell_volume   106.1
_cell_formula_units_Z   2
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  0.21  0.14  0.65  1.0
  Ca  Ca1  1  0.21  0.86  0.87  1.0
  Ti  Ti2  1  0.21  0.14  0.11  1.0
  Ti  Ti3  1  0.21  0.86  0.42  1.0

data_CaTi
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   10.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   CaTi
_chemical_formula_sum   'Ca2 Ti2'
_cell_volume   106.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  2  0.14  0.5  0.39  1.0
  Ti  Ti1  2  0.14  0.5  0.84  1.0

Ca Ca Ti Ti