data_LiV2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.22
_cell_length_b   9.22
_cell_length_c   9.22
_cell_angle_alpha   16.78
_cell_angle_beta   16.78
_cell_angle_gamma   16.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV2Ir
_chemical_formula_sum   'Li1 V2 Ir1'
_cell_volume   56.95
_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  0.71  1.0
  V  V2  1  0.0  0.0  0.09  1.0
  V  V3  1  0.0  0.0  0.55  1.0
  Ir  Ir0  1  0.0  0.0  0.53  1.0

data_LiV2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.66
_cell_length_b   2.69
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   99.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiV2Ir
_chemical_formula_sum   'Li2 V4 Ir2'
_cell_volume   113.9
_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  0.29  1.0
  V  V1  2  0.0  0.0  0.45  1.0
  V  V2  2  0.0  0.0  0.91  1.0
  Ir  Ir3  2  0.0  0.0  0.47  1.0

Li V V Ir