data_HfReSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   147.19
_cell_angle_beta   145.23
_cell_angle_gamma   48.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReSe
_chemical_formula_sum   'Hf1 Re1 Se1'
_cell_volume   51.2
_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  0.01  1.0
  Re  Re1  1  0.0  0.0  0.28  1.0
  Se  Se2  1  0.0  0.0  0.73  1.0

data_HfReSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.29
_cell_length_c   5.5
_cell_angle_alpha   107.38
_cell_angle_beta   106.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReSe
_chemical_formula_sum   'Hf1 Re1 Se1'
_cell_volume   51.2
_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  0.01  0.01  1.0
  Re  Re1  1  0.0  0.28  0.28  1.0
  Se  Se2  1  0.0  0.73  0.73  1.0

Hf Re Se
Hf Re Se 0 2 o o - 0 1 o o o 