data_HfReSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06
_cell_length_b   7.06
_cell_length_c   7.06
_cell_angle_alpha   149.38
_cell_angle_beta   146.13
_cell_angle_gamma   46.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReSe2
_chemical_formula_sum   'Hf1 Re1 Se2'
_cell_volume   99.45
_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
  Re  Re1  1  0.0  0.0  0.49  1.0
  Se  Se2  1  0.0  0.06  0.81  1.0
  Se  Se3  1  0.86  0.0  0.68  1.0

data_HfReSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   4.11
_cell_length_c   7.06
_cell_angle_alpha   106.94
_cell_angle_beta   105.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReSe2
_chemical_formula_sum   'Hf1 Re1 Se2'
_cell_volume   99.45
_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
  Re  Re1  1  0.51  0.51  0.51  1.0
  Se  Se2  1  0.19  0.24  0.24  1.0
  Se  Se3  1  0.19  0.32  0.19  1.0

Hf Re Se Se