data_HfTaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   3.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaBr2
_chemical_formula_sum   'Hf1 Ta1 Br2'
_cell_volume   77.46
_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  0.0  1.0
  Ta  Ta3  1  0.15  0.0  0.0  1.0
  Br  Br0  1  0.58  0.06  0.58  1.0
  Br  Br1  1  0.58  0.94  0.58  1.0

data_HfTaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   101.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaBr2
_chemical_formula_sum   'Hf1 Ta1 Br2'
_cell_volume   77.46
_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  0.0  1.0
  Ta  Ta1  1  -0.0  0.15  0.0  1.0
  Br  Br2  1  0.58  0.58  0.06  1.0
  Br  Br3  1  0.58  0.58  0.94  1.0

Hf Ta Br Br