data_Li2ZrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.08
_cell_length_b   10.08
_cell_length_c   10.08
_cell_angle_alpha   15.91
_cell_angle_beta   15.91
_cell_angle_gamma   15.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrIr
_chemical_formula_sum   'Li2 Zr1 Ir1'
_cell_volume   67.12
_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  0.77  1.0
  Li  Li2  1  0.0  0.0  0.08  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.93  1.0

data_Li2ZrIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.83
_cell_length_b   2.79
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   99.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2ZrIr
_chemical_formula_sum   'Li4 Zr2 Ir2'
_cell_volume   134.24
_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  0.23  1.0
  Li  Li1  2  0.0  0.0  0.92  1.0
  Zr  Zr2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.07  1.0

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