data_HfSc2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   4.93
_cell_angle_alpha   115.38
_cell_angle_beta   115.38
_cell_angle_gamma   34.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Re
_chemical_formula_sum   'Hf1 Sc2 Re1'
_cell_volume   81.98
_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  0.02  0.0  0.01  1.0
  Sc  Sc2  1  0.33  0.0  0.14  1.0
  Sc  Sc3  1  0.06  0.0  0.3  1.0
  Re  Re1  1  0.68  0.0  0.16  1.0

data_HfSc2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.93
_cell_length_c   5.73
_cell_angle_alpha   115.38
_cell_angle_beta   107.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Re
_chemical_formula_sum   'Hf1 Sc2 Re1'
_cell_volume   81.98
_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  0.02  1.0
  Sc  Sc1  1  0.0  0.14  0.33  1.0
  Sc  Sc2  1  0.0  0.3  0.06  1.0
  Re  Re3  1  0.0  0.16  0.68  1.0

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