data_HfBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   127.51
_cell_angle_beta   127.51
_cell_angle_gamma   77.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBr2Cl
_chemical_formula_sum   'Hf1 Br2 Cl1'
_cell_volume   85.29
_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  0.29  0.0  0.02  1.0
  Br  Br0  1  0.0  0.0  0.05  1.0
  Br  Br1  1  0.0  0.29  0.02  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_HfBr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   5.19
_cell_angle_alpha   116.24
_cell_angle_beta   116.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBr2Cl
_chemical_formula_sum   'Hf1 Br2 Cl1'
_cell_volume   85.29
_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  0.02  0.73  0.73  1.0
  Br  Br1  1  0.05  0.05  0.05  1.0
  Br  Br2  1  0.73  0.02  0.73  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Hf Br Br Cl
Hf Br Br Cl 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 