data_ScAl2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   140.01
_cell_angle_beta   128.15
_cell_angle_gamma   67.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Re
_chemical_formula_sum   'Sc1 Al2 Re1'
_cell_volume   65.66
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.23  0.01  1.0
  Al  Al1  1  0.74  0.0  0.23  1.0
  Re  Re2  1  0.0  0.0  0.24  1.0

data_ScAl2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.45
_cell_length_c   5.09
_cell_angle_alpha   115.92
_cell_angle_beta   110.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Re
_chemical_formula_sum   'Sc1 Al2 Re1'
_cell_volume   65.66
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.23  0.49  1.0
  Al  Al2  1  0.77  0.78  0.78  1.0
  Re  Re3  1  0.0  0.24  0.24  1.0

Sc Al Al Re
Sc Al Al Re 0 1 o o o 0 3 o o o 2 3 + o o 