data_MgTiCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.29
_cell_angle_alpha   102.33
_cell_angle_beta   102.33
_cell_angle_gamma   32.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiCd2
_chemical_formula_sum   'Mg1 Ti1 Cd2'
_cell_volume   81.43
_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  Mg2  1  0.56  0.0  0.54  1.0
  Ti  Ti3  1  0.72  0.0  0.94  1.0
  Cd  Cd0  1  0.87  0.0  0.04  1.0
  Cd  Cd1  1  0.4  0.0  0.37  1.0

data_MgTiCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   5.29
_cell_length_c   5.39
_cell_angle_alpha   102.33
_cell_angle_beta   106.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiCd2
_chemical_formula_sum   'Mg1 Ti1 Cd2'
_cell_volume   81.43
_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  Mg0  1  0.0  0.54  0.56  1.0
  Ti  Ti1  1  0.0  0.94  0.72  1.0
  Cd  Cd2  1  0.0  0.04  0.87  1.0
  Cd  Cd3  1  0.0  0.37  0.4  1.0

Mg Ti Cd Cd