data_BaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   15.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBr
_chemical_formula_sum   'Ba4 Br4'
_cell_volume   390.73
_cell_formula_units_Z   4
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  0.73  0.58  0.95  1.0
  Ba  Ba1  1  0.0  0.15  0.52  1.0
  Ba  Ba2  1  0.0  0.15  0.19  1.0
  Ba  Ba3  1  0.73  0.58  0.62  1.0
  Br  Br4  1  0.0  0.0  0.79  1.0
  Br  Br5  1  0.0  0.0  0.36  1.0
  Br  Br6  1  0.73  0.58  0.36  1.0
  Br  Br7  1  0.0  0.15  0.79  1.0

data_BaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   15.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBr
_chemical_formula_sum   'Ba4 Br4'
_cell_volume   390.73
_cell_formula_units_Z   4
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  0.15  0.19  1.0
  Ba  Ba1  1  0.0  0.15  0.52  1.0
  Ba  Ba2  1  0.73  0.58  0.62  1.0
  Ba  Ba3  1  0.73  0.58  0.95  1.0
  Br  Br4  1  0.0  0.0  0.36  1.0
  Br  Br5  1  0.0  0.0  0.79  1.0
  Br  Br6  1  0.0  0.15  0.79  1.0
  Br  Br7  1  0.73  0.58  0.36  1.0

Ba Ba Ba Ba Br Br Br Br
Ba Ba Ba Ba Br Br Br Br 0 7 + + o 0 4 + + o 1 5 o o o 1 3 - - o 1 3 o o o 1 3 - o o 2 5 o o o 3 7 + + o 3 6 o o o 3 4 + + o 4 7 o o o 5 6 - - o 