data_LiTeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTeRu
_chemical_formula_sum   'Li1 Te1 Ru1'
_cell_volume   55.12
_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  Li0  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.0  0.55  0.64  1.0
  Ru  Ru1  1  0.2  0.27  0.64  1.0

data_LiTeRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTeRu
_chemical_formula_sum   'Li1 Te1 Ru1'
_cell_volume   55.12
_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  Li0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.64  -0.0  0.55  1.0
  Ru  Ru2  1  0.64  0.2  0.27  1.0

Li Te Ru
Li Te Ru 0 2 o o - 1 2 o o o 