data_ZrTiCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   132.34
_cell_angle_beta   132.34
_cell_angle_gamma   69.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiCd2
_chemical_formula_sum   'Zr1 Ti1 Cd2'
_cell_volume   80.73
_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
  Zr  Zr3  1  0.0  0.0  0.37  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.15  0.0  0.18  1.0
  Cd  Cd1  1  0.0  0.15  0.18  1.0

data_ZrTiCd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   124.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTiCd2
_chemical_formula_sum   'Zr2 Ti2 Cd4'
_cell_volume   161.45
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.0  0.0  0.37  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Cd  Cd2  4  0.43  0.43  0.03  1.0

Zr Ti Cd Cd
Zr Ti Cd Cd 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o o 