data_CaAl2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2In
_chemical_formula_sum   'Ca1 Al2 In1'
_cell_volume   95.56
_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  Ca2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.85  0.85  0.93  1.0
  Al  Al1  1  0.85  0.85  0.08  1.0
  In  In3  1  0.0  0.0  0.5  1.0

data_CaAl2In
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   7.01
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   CaAl2In
_chemical_formula_sum   'Ca2 Al4 In2'
_cell_volume   191.13
_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, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -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  0.0  0.0  1.0
  Al  Al1  4  0.07  0.0  0.85  1.0
  In  In2  2  0.5  0.0  0.0  1.0

Ca Al Al In
Ca Al Al In 0 1 - - - 0 2 - - o 0 3 o o o 0 3 o o - 1 2 o o + 1 3 + + o 2 3 + + o 3 3 + o o 3 3 o + o 