data_Na2NbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.86
_cell_angle_alpha   102.8
_cell_angle_beta   102.8
_cell_angle_gamma   34.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NbBr
_chemical_formula_sum   'Na2 Nb1 Br1'
_cell_volume   95.38
_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
  Na  Na1  1  0.08  0.0  0.03  1.0
  Na  Na2  1  0.56  0.0  0.26  1.0
  Nb  Nb3  1  0.32  0.0  0.71  1.0
  Br  Br0  1  0.58  0.0  0.54  1.0

data_Na2NbBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.44
_cell_length_c   5.86
_cell_angle_alpha   102.8
_cell_angle_beta   90.0
_cell_angle_gamma   107.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NbBr
_chemical_formula_sum   'Na2 Nb1 Br1'
_cell_volume   95.38
_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
  Na  Na0  1  0.0  0.44  0.74  1.0
  Na  Na1  1  0.0  0.92  0.97  1.0
  Nb  Nb2  1  0.0  0.68  0.29  1.0
  Br  Br3  1  0.0  0.42  0.46  1.0

Na Na Nb Br
Na Na Nb Br 0 2 o o - 0 1 o o o 1 3 o o o 2 3 o o o 