data_BaNaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.55
_cell_length_b   8.55
_cell_length_c   8.55
_cell_angle_alpha   29.16
_cell_angle_beta   29.16
_cell_angle_gamma   29.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaBr2
_chemical_formula_sum   'Ba1 Na1 Br2'
_cell_volume   131.31
_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  0.27  1.0
  Na  Na3  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.07  1.0
  Br  Br2  1  0.0  0.0  0.48  1.0

data_BaNaBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.46
_cell_length_b   4.3
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   106.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaNaBr2
_chemical_formula_sum   'Ba2 Na2 Br4'
_cell_volume   262.62
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.73  1.0
  Na  Na1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  -0.0  0.0  0.52  1.0
  Br  Br3  2  -0.0  0.0  0.93  1.0

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