data_AlIn2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIn2Si
_chemical_formula_sum   'Al1 In2 Si1'
_cell_volume   86.58
_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  0.4  1.0
  In  In1  1  0.26  0.0  0.27  1.0
  In  In2  1  0.0  0.0  0.89  1.0
  Si  Si3  1  0.26  0.0  0.78  1.0

data_AlIn2Si
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   AlIn2Si
_chemical_formula_sum   'Al1 In2 Si1'
_cell_volume   86.63
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.4  1.0
  In  In1  1  0.0  0.0  0.89  1.0
  In  In2  1  0.26  0.0  0.27  1.0
  Si  Si3  1  0.26  0.0  0.78  1.0

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