data_Mg2TiCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   4.39
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiCd
_chemical_formula_sum   'Mg2 Ti1 Cd1'
_cell_volume   80.8
_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
  Mg  Mg1  1  0.0  0.0  0.17  1.0
  Mg  Mg2  1  0.49  0.2  0.6  1.0
  Ti  Ti3  1  0.0  0.0  0.11  1.0
  Cd  Cd0  1  0.49  0.2  0.56  1.0

data_Mg2TiCd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.39
_cell_length_b   2.98
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mg2TiCd
_chemical_formula_sum   'Mg2 Ti1 Cd1'
_cell_volume   80.8
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.0  0.0  0.17  1.0
  Mg  Mg1  1  0.2  0.5  0.6  1.0
  Ti  Ti2  1  0.0  0.0  0.11  1.0
  Cd  Cd3  1  0.2  0.5  0.56  1.0

Mg Mg Ti Cd
Mg Mg Ti Cd 0 2 o o o 1 3 o o o 