data_HfReSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   7.74
_cell_length_c   7.74
_cell_angle_alpha   26.84
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReSe2
_chemical_formula_sum   'Hf1 Re1 Se2'
_cell_volume   89.6
_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  0.07  1.0
  Re  Re1  1  0.66  0.0  0.13  1.0
  Se  Se2  1  0.0  0.0  0.29  1.0
  Se  Se3  1  0.66  0.0  0.83  1.0

data_HfReSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.59
_cell_length_c   7.74
_cell_angle_alpha   103.42
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReSe2
_chemical_formula_sum   'Hf1 Re1 Se2'
_cell_volume   89.6
_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  0.07  0.07  1.0
  Re  Re1  1  0.34  0.13  0.13  1.0
  Se  Se2  1  0.0  0.29  0.29  1.0
  Se  Se3  1  0.34  0.83  0.83  1.0

Hf Re Se Se