data_AlIn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   130.57
_cell_angle_beta   130.57
_cell_angle_gamma   72.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIn2Cu
_chemical_formula_sum   'Al1 In2 Cu1'
_cell_volume   79.59
_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
  In  In2  1  0.0  0.18  0.1  1.0
  In  In3  1  0.18  0.0  0.1  1.0
  Cu  Cu1  1  0.0  0.0  0.2  1.0

data_AlIn2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   126.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlIn2Cu
_chemical_formula_sum   'Al2 In4 Cu2'
_cell_volume   159.19
_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
  Al  Al0  2  0.0  0.0  0.0  1.0
  In  In1  4  0.41  0.41  0.92  1.0
  Cu  Cu2  2  0.0  0.0  0.2  1.0

Al In In Cu
Al In In Cu 0 1 o o o 0 2 o o o 0 3 o o o 