data_HfReBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   9.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReBr2
_chemical_formula_sum   'Hf1 Re1 Br2'
_cell_volume   93.97
_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
  Re  Re3  1  0.74  0.0  0.69  1.0
  Br  Br0  1  0.0  0.0  0.6  1.0
  Br  Br1  1  0.74  0.0  0.8  1.0

data_HfReBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   9.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReBr2
_chemical_formula_sum   'Hf1 Re1 Br2'
_cell_volume   93.97
_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
  Re  Re1  1  0.74  0.0  0.69  1.0
  Br  Br2  1  0.0  0.0  0.6  1.0
  Br  Br3  1  0.74  0.0  0.8  1.0

Hf Re Br Br
Hf Re Br Br 0 2 o o o 0 1 - o o 1 3 o o o 