data_Sc8Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   7.21
_cell_angle_alpha   95.51
_cell_angle_beta   95.51
_cell_angle_gamma   143.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc8Al
_chemical_formula_sum   'Sc8 Al1'
_cell_volume   210.18
_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  Sc1  1  0.56  0.44  0.23  1.0
  Sc  Sc2  1  0.44  0.56  0.23  1.0
  Sc  Sc3  1  0.22  0.0  0.0  1.0
  Sc  Sc4  1  0.56  0.56  0.23  1.0
  Sc  Sc5  1  0.0  0.22  0.0  1.0
  Sc  Sc6  1  0.29  0.29  0.0  1.0
  Sc  Sc7  1  0.48  0.0  0.0  1.0
  Sc  Sc8  1  0.0  0.48  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Sc8Al
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   13.72
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   108.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc8Al
_chemical_formula_sum   'Sc16 Al2'
_cell_volume   420.37
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  -0.0  0.44  0.77  1.0
  Sc  Sc1  4  0.26  0.26  0.0  1.0
  Sc  Sc2  4  0.39  0.39  0.0  1.0
  Sc  Sc3  2  0.21  0.5  0.0  1.0
  Sc  Sc4  2  0.44  0.0  0.77  1.0
  Al  Al5  2  0.0  0.0  0.0  1.0

Sc Sc Sc Sc Sc Sc Sc Sc Al
Sc Sc Sc Sc Sc Sc Sc Sc Al 0 3 o o o 1 3 o o o 2 5 o o o 2 8 o o o 2 6 o o o 4 7 o o o 4 8 o o o 4 5 o o o 5 8 o o o 6 7 o - o 6 7 + o o 