data_BaNa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   10.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Br
_chemical_formula_sum   'Ba1 Na2 Br1'
_cell_volume   153.43
_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  0.0  0.0  0.03  1.0
  Na  Na2  1  0.65  0.0  0.73  1.0
  Na  Na3  1  0.65  0.0  0.32  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   3.91
_cell_length_b   3.91
_cell_length_c   10.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Br
_chemical_formula_sum   'Ba1 Na2 Br1'
_cell_volume   153.43
_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  0.0  0.0  0.03  1.0
  Na  Na1  1  0.65  0.0  0.32  1.0
  Na  Na2  1  0.65  0.0  0.73  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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