data_Nb2CdTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   4.29
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   100.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CdTc
_chemical_formula_sum   'Nb2 Cd1 Tc1'
_cell_volume   70.83
_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  Nb1  1  0.84  0.14  0.46  1.0
  Nb  Nb2  1  0.02  0.14  0.27  1.0
  Cd  Cd0  1  0.49  0.0  0.87  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

data_Nb2CdTc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.29
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   100.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CdTc
_chemical_formula_sum   'Nb2 Cd1 Tc1'
_cell_volume   70.83
_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  Nb0  1  0.02  0.14  0.27  1.0
  Nb  Nb1  1  0.84  0.14  0.46  1.0
  Cd  Cd2  1  0.49  0.0  0.87  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

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