data_CaTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   7.83
_cell_angle_alpha   104.5
_cell_angle_beta   104.5
_cell_angle_gamma   29.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2
_chemical_formula_sum   'Ca2 Ti4'
_cell_volume   135.35
_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  0.28  0.0  0.28  1.0
  Ca  Ca1  1  0.3  0.0  0.28  1.0
  Ti  Ti2  1  0.9  0.0  0.92  1.0
  Ti  Ti3  1  0.85  0.0  0.98  1.0
  Ti  Ti4  1  0.68  0.0  0.64  1.0
  Ti  Ti5  1  0.73  0.0  0.58  1.0

data_CaTi2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.09
_cell_length_b   6.01
_cell_length_c   7.83
_cell_angle_alpha   104.5
_cell_angle_beta   90.0
_cell_angle_gamma   104.89
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaTi2
_chemical_formula_sum   'Ca2 Ti4'
_cell_volume   135.35
_cell_formula_units_Z   2
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  2  0.0  0.49  0.5  1.0
  Ti  Ti1  2  0.0  0.06  0.2  1.0
  Ti  Ti2  2  0.0  0.11  0.14  1.0

Ca Ca Ti Ti Ti Ti