data_La2HfBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   6.29
_cell_angle_alpha   102.73
_cell_angle_beta   102.73
_cell_angle_gamma   35.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2HfBr
_chemical_formula_sum   'La2 Hf1 Br1'
_cell_volume   118.03
_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
  La  La2  1  0.72  0.0  0.51  1.0
  La  La3  1  0.72  0.0  0.61  1.0
  Hf  Hf1  1  0.72  0.0  0.06  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_La2HfBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   5.73
_cell_length_c   6.29
_cell_angle_alpha   102.73
_cell_angle_beta   90.0
_cell_angle_gamma   107.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2HfBr
_chemical_formula_sum   'La2 Hf1 Br1'
_cell_volume   118.03
_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
  La  La0  1  0.0  0.28  0.49  1.0
  La  La1  1  0.0  0.28  0.39  1.0
  Hf  Hf2  1  0.0  0.28  0.94  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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