data_NbCd2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   128.42
_cell_angle_beta   128.42
_cell_angle_gamma   75.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCd2Ni
_chemical_formula_sum   'Nb1 Cd2 Ni1'
_cell_volume   69.78
_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
  Nb  Nb2  1  0.0  0.0  0.85  1.0
  Cd  Cd0  1  0.13  0.0  0.93  1.0
  Cd  Cd1  1  0.0  0.13  0.93  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_NbCd2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   127.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbCd2Ni
_chemical_formula_sum   'Nb2 Cd4 Ni2'
_cell_volume   139.56
_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
  Nb  Nb0  2  0.15  0.0  0.15  1.0
  Cd  Cd1  4  0.14  0.06  0.2  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0

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