data_Al2InSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   134.19
_cell_angle_beta   134.19
_cell_angle_gamma   66.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2InSi
_chemical_formula_sum   'Al2 In1 Si1'
_cell_volume   75.1
_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
  Al  Al0  1  0.0  0.06  0.21  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  In  In2  1  0.06  0.0  0.21  1.0
  Si  Si3  1  0.0  0.0  0.42  1.0

data_Al2InSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   5.29
_cell_angle_alpha   112.91
_cell_angle_beta   112.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2InSi
_chemical_formula_sum   'Al2 In1 Si1'
_cell_volume   75.1
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.15  0.21  0.15  1.0
  In  In2  1  0.21  0.15  0.15  1.0
  Si  Si3  1  0.42  0.42  0.42  1.0

Al Al In Si
Al Al In Si 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 2 3 o o o 