data_LiZr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   5.55
_cell_angle_alpha   99.21
_cell_angle_beta   99.21
_cell_angle_gamma   38.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Ir
_chemical_formula_sum   'Li1 Zr2 Ir1'
_cell_volume   75.82
_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
  Zr  Zr2  1  0.48  0.0  0.39  1.0
  Zr  Zr3  1  0.46  0.0  0.08  1.0
  Ir  Ir0  1  0.97  0.0  0.74  1.0

data_LiZr2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.71
_cell_length_c   5.55
_cell_angle_alpha   99.21
_cell_angle_beta   90.0
_cell_angle_gamma   109.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Ir
_chemical_formula_sum   'Li1 Zr2 Ir1'
_cell_volume   75.82
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.52  0.61  1.0
  Zr  Zr2  1  0.0  0.54  0.92  1.0
  Ir  Ir3  1  0.0  0.03  0.26  1.0

Li Zr Zr Ir
Li Zr Zr Ir 0 3 - o - 1 2 o o o 