data_HfScBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   9.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScBr2
_chemical_formula_sum   'Hf1 Sc1 Br2'
_cell_volume   92.46
_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
  Hf  Hf2  1  0.0  0.0  0.67  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.62  0.0  0.37  1.0
  Br  Br1  1  0.62  0.0  0.97  1.0

data_HfScBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.46
_cell_length_c   9.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScBr2
_chemical_formula_sum   'Hf1 Sc1 Br2'
_cell_volume   92.46
_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
  Hf  Hf0  1  0.0  0.0  0.67  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.62  0.37  1.0
  Br  Br3  1  0.0  0.62  0.97  1.0

Hf Sc Br Br
Hf Sc Br Br 0 0 + + o 0 0 o + o 0 0 + o o 0 2 - o o 0 2 o o o 0 3 - o o 0 3 o o o 0 1 o o + 1 3 - o - 1 2 - o o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 o o - 