data_LaNb2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   5.2
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   96.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2Cd
_chemical_formula_sum   'La1 Nb2 Cd1'
_cell_volume   86.73
_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
  La  La1  1  0.1  0.0  0.92  1.0
  Nb  Nb2  1  0.18  0.6  0.34  1.0
  Nb  Nb3  1  0.02  0.6  0.49  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0

data_LaNb2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   5.2
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   96.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2Cd
_chemical_formula_sum   'La1 Nb2 Cd1'
_cell_volume   86.73
_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
  La  La0  1  0.1  0.0  0.92  1.0
  Nb  Nb1  1  0.02  0.6  0.49  1.0
  Nb  Nb2  1  0.18  0.6  0.34  1.0
  Cd  Cd3  1  0.0  0.0  0.0  1.0

La Nb Nb Cd
La Nb Nb Cd 0 3 o o + 1 2 o o o 