data_CdIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   10.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdIn
_chemical_formula_sum   'Cd2 In2'
_cell_volume   101.7
_cell_formula_units_Z   2
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
  Cd  Cd0  1  0.86  0.31  0.22  1.0
  Cd  Cd1  1  0.86  0.69  0.25  1.0
  In  In2  1  0.86  0.31  0.65  1.0
  In  In3  1  0.86  0.69  0.82  1.0

data_CdIn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   10.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.33
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CdIn
_chemical_formula_sum   'Cd2 In2'
_cell_volume   101.7
_cell_formula_units_Z   2
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
  Cd  Cd0  2  0.5  0.31  0.98  1.0
  In  In1  2  0.5  0.31  0.41  1.0

Cd Cd In In
Cd Cd In In 0 1 o o o 2 3 o o o 