data_LiCd2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   9.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCd2Ir
_chemical_formula_sum   'Li1 Cd2 Ir1'
_cell_volume   70.11
_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
  Li  Li3  1  0.0  0.0  0.63  1.0
  Cd  Cd0  1  0.51  0.0  0.18  1.0
  Cd  Cd1  1  0.0  0.0  0.02  1.0
  Ir  Ir2  1  0.51  0.0  0.64  1.0

data_LiCd2Ir
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.84
_cell_length_b   9.65
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   115.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   LiCd2Ir
_chemical_formula_sum   'Li1 Cd2 Ir1'
_cell_volume   70.11
_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
  Li  Li0  1  0.0  0.37  0.0  1.0
  Cd  Cd1  1  0.0  0.98  0.0  1.0
  Cd  Cd2  1  0.5  0.82  0.0  1.0
  Ir  Ir3  1  0.5  0.36  0.0  1.0

Li Cd Cd Ir
Li Cd Cd Ir 0 3 - o o 0 3 o o o 1 2 o o o 1 2 + o o 