data_LiZn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   144.28
_cell_angle_beta   130.45
_cell_angle_gamma   62.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZn2Ir
_chemical_formula_sum   'Li1 Zn2 Ir1'
_cell_volume   55.01
_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  0.42  1.0
  Zn  Zn2  1  0.53  0.0  0.02  1.0
  Zn  Zn3  1  0.0  0.0  0.14  1.0
  Ir  Ir0  1  0.53  0.0  0.24  1.0

data_LiZn2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.19
_cell_length_c   5.0
_cell_angle_alpha   114.77
_cell_angle_beta   107.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZn2Ir
_chemical_formula_sum   'Li1 Zn2 Ir1'
_cell_volume   55.01
_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  Li0  1  0.58  0.58  0.58  1.0
  Zn  Zn1  1  0.51  0.98  0.51  1.0
  Zn  Zn2  1  0.86  0.86  0.86  1.0
  Ir  Ir3  1  0.29  0.76  0.29  1.0

Li Zn Zn Ir