data_Ba2HfBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   3.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfBr
_chemical_formula_sum   'Ba2 Hf1 Br1'
_cell_volume   144.15
_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  0.13  0.67  1.0
  Ba  Ba1  1  0.13  0.0  0.02  1.0
  Hf  Hf3  1  0.13  0.13  0.0  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_Ba2HfBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfBr
_chemical_formula_sum   'Ba2 Hf1 Br1'
_cell_volume   144.15
_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  0.02  0.13  0.0  1.0
  Ba  Ba1  1  0.67  -0.0  0.13  1.0
  Hf  Hf2  1  -0.0  0.13  0.13  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ba Ba Hf Br
Ba Ba Hf Br 0 3 o o + 0 1 o o + 0 2 o o + 1 3 o o o 1 2 o o o 