data_HfBiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   4.92
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   103.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBiBr2
_chemical_formula_sum   'Hf1 Bi1 Br2'
_cell_volume   111.26
_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  Hf3  1  0.54  0.0  0.84  1.0
  Bi  Bi0  1  0.81  0.46  0.57  1.0
  Br  Br1  1  0.27  0.0  0.71  1.0
  Br  Br2  1  0.55  0.46  0.71  1.0

data_HfBiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   4.92
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   103.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBiBr2
_chemical_formula_sum   'Hf1 Bi1 Br2'
_cell_volume   111.26
_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  0.54  0.0  0.84  1.0
  Bi  Bi1  1  0.81  0.46  0.57  1.0
  Br  Br2  1  0.27  0.0  0.71  1.0
  Br  Br3  1  0.55  0.46  0.71  1.0

Hf Bi Br Br
Hf Bi Br Br 0 2 o o o 1 3 o o o 