data_Na2NiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   4.88
_cell_angle_alpha   91.05
_cell_angle_beta   91.05
_cell_angle_gamma   34.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiBr
_chemical_formula_sum   'Na2 Ni1 Br1'
_cell_volume   97.45
_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  0.07  0.0  0.56  1.0
  Na  Na2  1  0.71  0.0  0.11  1.0
  Ni  Ni3  1  0.72  0.0  0.0  1.0
  Br  Br0  1  0.31  0.0  0.66  1.0

data_Na2NiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   4.88
_cell_length_c   5.92
_cell_angle_alpha   91.05
_cell_angle_beta   107.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiBr
_chemical_formula_sum   'Na2 Ni1 Br1'
_cell_volume   97.45
_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  0.11  0.71  1.0
  Na  Na1  1  0.0  0.56  0.07  1.0
  Ni  Ni2  1  0.0  0.0  0.72  1.0
  Br  Br3  1  0.0  0.66  0.31  1.0

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