data_Sc2AlIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   137.06
_cell_angle_beta   137.06
_cell_angle_gamma   62.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AlIn
_chemical_formula_sum   'Sc2 Al1 In1'
_cell_volume   86.79
_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  Sc2  1  0.0  0.0  0.91  1.0
  Sc  Sc3  1  0.0  0.1  0.46  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.1  0.0  0.46  1.0

data_Sc2AlIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   5.74
_cell_angle_alpha   111.47
_cell_angle_beta   111.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AlIn
_chemical_formula_sum   'Sc2 Al1 In1'
_cell_volume   86.79
_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  0.36  0.46  0.36  1.0
  Sc  Sc1  1  0.91  0.91  0.91  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  In  In3  1  0.46  0.36  0.36  1.0

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