data_NaNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   3.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNi2Br
_chemical_formula_sum   'Na1 Ni2 Br1'
_cell_volume   72.04
_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  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.41  0.09  0.52  1.0
  Ni  Ni3  1  0.41  0.91  0.52  1.0
  Br  Br0  1  0.83  0.0  0.0  1.0

data_NaNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   111.9
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNi2Br
_chemical_formula_sum   'Na1 Ni2 Br1'
_cell_volume   72.04
_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  0.0  0.0  1.0
  Ni  Ni1  1  0.52  0.41  0.09  1.0
  Ni  Ni2  1  0.52  0.41  0.91  1.0
  Br  Br3  1  -0.0  0.83  0.0  1.0

Na Ni Ni Br