data_Li2TeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   4.44
_cell_angle_alpha   119.5
_cell_angle_beta   119.5
_cell_angle_gamma   90.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TeIr
_chemical_formula_sum   'Li2 Te1 Ir1'
_cell_volume   62.36
_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
  Li  Li2  1  0.24  0.0  0.56  1.0
  Te  Te3  1  0.0  0.0  0.12  1.0
  Ir  Ir0  1  0.0  0.24  0.56  1.0

data_Li2TeIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   4.44
_cell_angle_alpha   90.87
_cell_angle_beta   119.5
_cell_angle_gamma   119.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TeIr
_chemical_formula_sum   'Li2 Te1 Ir1'
_cell_volume   62.36
_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
  Li  Li1  1  0.56  0.32  0.56  1.0
  Te  Te2  1  0.12  0.12  0.12  1.0
  Ir  Ir3  1  0.56  0.56  0.32  1.0

Li Li Te Ir