data_LiCr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.6
_cell_length_b   4.04
_cell_length_c   4.76
_cell_angle_alpha   90.0
_cell_angle_beta   101.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2Ir
_chemical_formula_sum   'Li1 Cr2 Ir1'
_cell_volume   48.86
_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  Li3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.02  0.02  0.08  1.0
  Cr  Cr1  1  0.62  0.02  0.58  1.0
  Ir  Ir2  1  0.52  0.0  0.33  1.0

data_LiCr2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   4.04
_cell_length_c   4.76
_cell_angle_alpha   90.0
_cell_angle_beta   101.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2Ir
_chemical_formula_sum   'Li1 Cr2 Ir1'
_cell_volume   48.86
_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
  Cr  Cr1  1  0.02  0.02  0.08  1.0
  Cr  Cr2  1  0.62  0.02  0.58  1.0
  Ir  Ir3  1  0.52  0.0  0.33  1.0

Li Cr Cr Ir
Li Cr Cr Ir 0 1 o o o 2 3 o o o 