data_Hf2ReSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   147.29
_cell_angle_beta   136.04
_cell_angle_gamma   55.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ReSe
_chemical_formula_sum   'Hf2 Re1 Se1'
_cell_volume   75.32
_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  0.65  0.0  0.08  1.0
  Hf  Hf1  1  0.0  0.0  0.88  1.0
  Re  Re2  1  0.0  0.2  0.06  1.0
  Se  Se3  1  0.0  0.0  0.35  1.0

data_Hf2ReSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.39
_cell_length_c   5.87
_cell_angle_alpha   111.98
_cell_angle_beta   106.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ReSe
_chemical_formula_sum   'Hf2 Re1 Se1'
_cell_volume   75.32
_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  0.08  0.43  1.0
  Hf  Hf1  1  0.0  0.88  0.88  1.0
  Re  Re2  1  0.8  0.86  0.86  1.0
  Se  Se3  1  0.0  0.35  0.35  1.0

Hf Hf Re Se
Hf Hf Re Se 0 3 + o o 1 2 o o + 