data_HfTaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   138.22
_cell_angle_beta   138.22
_cell_angle_gamma   60.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaBr2
_chemical_formula_sum   'Hf1 Ta1 Br2'
_cell_volume   82.76
_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  0.95  1.0
  Ta  Ta3  1  0.0  0.04  0.48  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.04  0.0  0.48  1.0

data_HfTaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   5.73
_cell_angle_alpha   110.89
_cell_angle_beta   110.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaBr2
_chemical_formula_sum   'Hf1 Ta1 Br2'
_cell_volume   82.76
_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  0.05  0.0  0.05  1.0
  Ta  Ta1  1  0.57  0.04  0.57  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.52  0.0  0.57  1.0

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