data_ScAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   7.37
_cell_angle_alpha   108.03
_cell_angle_beta   108.03
_cell_angle_gamma   32.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl
_chemical_formula_sum   'Sc3 Al3'
_cell_volume   120.51
_cell_formula_units_Z   3
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  0.76  0.0  0.5  1.0
  Sc  Sc4  1  0.87  0.0  0.1  1.0
  Sc  Sc5  1  0.5  0.0  0.59  1.0
  Al  Al0  1  0.64  0.0  0.96  1.0
  Al  Al1  1  0.87  0.0  0.96  1.0
  Al  Al2  1  0.86  0.0  0.65  1.0

data_ScAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.67
_cell_length_c   7.37
_cell_angle_alpha   108.03
_cell_angle_beta   90.0
_cell_angle_gamma   106.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl
_chemical_formula_sum   'Sc3 Al3'
_cell_volume   120.51
_cell_formula_units_Z   3
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  0.13  0.9  1.0
  Sc  Sc1  1  0.0  0.24  0.5  1.0
  Sc  Sc2  1  0.0  0.5  0.41  1.0
  Al  Al3  1  0.0  0.13  0.04  1.0
  Al  Al4  1  0.0  0.14  0.35  1.0
  Al  Al5  1  0.0  0.36  0.04  1.0

Sc Sc Sc Al Al Al
Sc Sc Sc Al Al Al 0 5 o o o 0 2 o o o 1 4 o o - 1 3 o o - 2 5 o o o 3 4 o o o 