data_ZrNbCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   4.21
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbCd2
_chemical_formula_sum   'Zr1 Nb1 Cd2'
_cell_volume   81.44
_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  0.0  1.0
  Nb  Nb2  1  0.05  0.11  0.0  1.0
  Cd  Cd0  1  0.0  0.11  0.36  1.0
  Cd  Cd1  1  0.05  0.0  0.36  1.0

data_ZrNbCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.21
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbCd2
_chemical_formula_sum   'Zr1 Nb1 Cd2'
_cell_volume   81.44
_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  Zr0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.05  0.11  0.0  1.0
  Cd  Cd2  1  -0.0  0.11  0.36  1.0
  Cd  Cd3  1  0.05  0.0  0.36  1.0

Zr Nb Cd Cd
Zr Nb Cd Cd 0 1 o o o 2 3 o o o 