data_HfTaCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   133.3
_cell_angle_beta   133.3
_cell_angle_gamma   68.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaCd2
_chemical_formula_sum   'Hf1 Ta1 Cd2'
_cell_volume   80.2
_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
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.44  1.0
  Cd  Cd0  1  0.0  0.12  0.22  1.0
  Cd  Cd1  1  0.12  0.0  0.22  1.0

data_HfTaCd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   124.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTaCd2
_chemical_formula_sum   'Hf2 Ta2 Cd4'
_cell_volume   160.39
_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
  Hf  Hf0  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.06  0.5  0.56  1.0
  Cd  Cd2  4  0.34  0.44  0.9  1.0

Hf Ta Cd Cd
Hf Ta Cd Cd 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 