data_ScAlIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.91
_cell_length_b   9.91
_cell_length_c   9.91
_cell_angle_alpha   19.13
_cell_angle_beta   19.13
_cell_angle_gamma   19.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlIn2
_chemical_formula_sum   'Sc1 Al1 In2'
_cell_volume   91.3
_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  0.59  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.0  0.0  0.82  1.0
  In  In2  1  0.0  0.0  0.35  1.0

data_ScAlIn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.7
_cell_length_b   3.29
_cell_length_c   9.91
_cell_angle_alpha   90.0
_cell_angle_beta   101.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScAlIn2
_chemical_formula_sum   'Sc2 Al2 In4'
_cell_volume   182.6
_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  2  0.0  0.0  0.41  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  In  In2  2  0.0  0.0  0.18  1.0
  In  In3  2  0.0  0.0  0.65  1.0

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