data_BaNa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   7.23
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Br
_chemical_formula_sum   'Ba1 Na2 Br1'
_cell_volume   160.71
_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
  Ba  Ba0  1  0.15  0.0  0.54  1.0
  Na  Na2  1  0.94  0.62  0.83  1.0
  Na  Na3  1  0.36  0.62  0.26  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BaNa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.37
_cell_length_b   5.09
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Br
_chemical_formula_sum   'Ba1 Na2 Br1'
_cell_volume   160.71
_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
  Ba  Ba0  1  0.85  0.46  0.0  1.0
  Na  Na1  1  0.06  0.17  0.38  1.0
  Na  Na2  1  0.64  0.74  0.38  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ba Na Na Br