data_Na2NiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   3.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiBr
_chemical_formula_sum   'Na2 Ni1 Br1'
_cell_volume   91.08
_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  0.77  0.15  0.73  1.0
  Na  Na2  1  0.77  0.85  0.73  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.55  0.0  0.0  1.0

data_Na2NiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   92.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiBr
_chemical_formula_sum   'Na2 Ni1 Br1'
_cell_volume   91.08
_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  0.73  0.77  0.15  1.0
  Na  Na1  1  0.73  0.77  0.85  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.55  0.0  1.0

Na Na Ni Br
Na Na Ni Br 0 3 o o + 0 2 + o + 0 1 o - o 1 3 o + + 1 2 + + + 