data_HfSc2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   4.54
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   103.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Re
_chemical_formula_sum   'Hf1 Sc2 Re1'
_cell_volume   80.08
_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  0.56  0.0  0.02  1.0
  Sc  Sc2  1  0.85  0.0  0.62  1.0
  Sc  Sc3  1  0.96  0.27  0.47  1.0
  Re  Re1  1  0.76  0.27  0.27  1.0

data_HfSc2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.54
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   103.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Re
_chemical_formula_sum   'Hf1 Sc2 Re1'
_cell_volume   80.08
_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  0.56  0.0  0.02  1.0
  Sc  Sc1  1  0.85  0.0  0.62  1.0
  Sc  Sc2  1  0.96  0.27  0.47  1.0
  Re  Re3  1  0.76  0.27  0.27  1.0

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