data_LiZn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88
_cell_length_b   8.88
_cell_length_c   8.88
_cell_angle_alpha   17.97
_cell_angle_beta   17.97
_cell_angle_gamma   17.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZn2Ir
_chemical_formula_sum   'Li1 Zn2 Ir1'
_cell_volume   58.13
_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  Li1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.0  0.0  0.52  1.0
  Zn  Zn3  1  0.0  0.0  0.68  1.0
  Ir  Ir0  1  0.0  0.0  0.1  1.0

data_LiZn2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   2.77
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   100.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZn2Ir
_chemical_formula_sum   'Li2 Zn4 Ir2'
_cell_volume   116.26
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Zn  Zn1  2  0.0  0.0  0.32  1.0
  Zn  Zn2  2  0.0  0.0  0.48  1.0
  Ir  Ir3  2  0.0  0.0  0.9  1.0

Li Zn Zn Ir