data_Ba2HfBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   10.12
_cell_angle_alpha   99.57
_cell_angle_beta   99.57
_cell_angle_gamma   56.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfBr
_chemical_formula_sum   'Ba2 Hf1 Br1'
_cell_volume   147.48
_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  0.03  0.0  0.36  1.0
  Ba  Ba1  1  0.46  0.0  0.58  1.0
  Hf  Hf3  1  0.75  0.0  0.97  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   4.01
_cell_length_b   4.21
_cell_length_c   10.12
_cell_angle_alpha   99.57
_cell_angle_beta   90.0
_cell_angle_gamma   118.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfBr
_chemical_formula_sum   'Ba2 Hf1 Br1'
_cell_volume   147.48
_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  0.54  0.42  1.0
  Ba  Ba1  1  0.0  0.97  0.64  1.0
  Hf  Hf2  1  0.0  0.25  0.03  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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