data_CaAlIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.65
_cell_length_c   3.49
_cell_angle_alpha   75.08
_cell_angle_beta   74.55
_cell_angle_gamma   30.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlIn
_chemical_formula_sum   'Ca1 Al1 In1'
_cell_volume   75.32
_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
  Ca  Ca1  1  0.44  0.49  0.19  1.0
  Al  Al0  1  0.44  0.49  0.22  1.0
  In  In2  1  0.44  0.49  0.34  1.0

data_CaAlIn
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   3.49
_cell_length_b   12.37
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   CaAlIn
_chemical_formula_sum   'Ca2 Al2 In2'
_cell_volume   150.67
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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
  Ca  Ca0  2  0.0  0.5  0.68  1.0
  Al  Al1  2  0.0  0.5  0.71  1.0
  In  In2  2  0.0  0.5  0.83  1.0

Ca Al In