data_NbCd2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCd2Ge
_chemical_formula_sum   'Nb1 Cd2 Ge1'
_cell_volume   78.29
_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  Nb3  1  0.78  0.0  0.0  1.0
  Cd  Cd0  1  0.39  0.65  0.5  1.0
  Cd  Cd1  1  0.39  0.35  0.5  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0

data_NbCd2Ge
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.46
_cell_length_b   3.0
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   118.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NbCd2Ge
_chemical_formula_sum   'Nb1 Cd2 Ge1'
_cell_volume   78.29
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.78  0.0  0.0  1.0
  Cd  Cd1  1  0.39  0.5  0.35  1.0
  Cd  Cd2  1  0.39  0.5  0.65  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

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