data_Li2TaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   139.66
_cell_angle_beta   139.66
_cell_angle_gamma   58.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaIr
_chemical_formula_sum   'Li2 Ta1 Ir1'
_cell_volume   62.1
_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  0.83  0.32  1.0
  Li  Li2  1  0.83  0.0  0.32  1.0
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.63  1.0

data_Li2TaIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   119.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2TaIr
_chemical_formula_sum   'Li4 Ta2 Ir2'
_cell_volume   124.21
_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  4  0.4  0.08  0.49  1.0
  Ta  Ta1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.13  0.5  0.63  1.0

Li Li Ta Ir