data_Ca2TiCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   6.61
_cell_angle_alpha   148.88
_cell_angle_beta   130.15
_cell_angle_gamma   59.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiCd
_chemical_formula_sum   'Ca2 Ti1 Cd1'
_cell_volume   113.25
_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  0.0  0.79  0.58  1.0
  Ca  Ca1  1  0.0  0.0  0.18  1.0
  Ti  Ti3  1  0.0  0.0  0.21  1.0
  Cd  Cd2  1  0.0  0.79  0.22  1.0

data_Ca2TiCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   5.57
_cell_length_c   6.61
_cell_angle_alpha   114.93
_cell_angle_beta   105.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiCd
_chemical_formula_sum   'Ca2 Ti1 Cd1'
_cell_volume   113.25
_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  0.0  0.18  0.18  1.0
  Ca  Ca1  1  0.21  0.79  0.79  1.0
  Ti  Ti2  1  0.0  0.21  0.21  1.0
  Cd  Cd3  1  0.21  0.43  0.43  1.0

Ca Ca Ti Cd