data_Nb2CdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.53
_cell_length_b   9.53
_cell_length_c   9.53
_cell_angle_alpha   18.59
_cell_angle_beta   18.59
_cell_angle_gamma   18.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CdBr
_chemical_formula_sum   'Nb2 Cd1 Br1'
_cell_volume   76.89
_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  0.18  1.0
  Nb  Nb3  1  0.0  0.0  0.91  1.0
  Cd  Cd1  1  0.0  0.0  0.05  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Nb2CdBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.33
_cell_length_b   3.08
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   100.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2CdBr
_chemical_formula_sum   'Nb4 Cd2 Br2'
_cell_volume   153.78
_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  0.0  0.0  0.09  1.0
  Nb  Nb1  2  0.0  0.0  0.82  1.0
  Cd  Cd2  2  0.0  0.0  0.95  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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