data_Li2(TaS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   12.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2(TaS2)3
_chemical_formula_sum   'Li4 Ta6 S12'
_cell_volume   379.53
_cell_formula_units_Z   2
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  0.74  1.0
  Li  Li1  1  0.0  0.0  0.25  1.0
  Li  Li2  1  0.9  0.68  0.74  1.0
  Li  Li3  1  0.0  0.35  0.25  1.0
  Ta  Ta4  1  0.0  0.0  0.49  1.0
  Ta  Ta5  1  0.0  0.0  0.0  1.0
  Ta  Ta6  1  0.9  0.68  0.01  1.0
  Ta  Ta7  1  0.9  0.68  0.48  1.0
  Ta  Ta8  1  0.0  0.35  0.5  1.0
  Ta  Ta9  1  0.0  0.35  0.98  1.0
  S  S10  1  0.97  0.68  0.93  1.0
  S  S11  1  0.97  0.68  0.06  1.0
  S  S12  1  0.94  0.35  0.56  1.0
  S  S13  1  0.93  0.35  0.42  1.0
  S  S14  1  0.87  0.35  0.93  1.0
  S  S15  1  0.94  0.0  0.56  1.0
  S  S16  1  0.04  0.03  0.42  1.0
  S  S17  1  0.07  0.35  0.06  1.0
  S  S18  1  0.87  0.0  0.93  1.0
  S  S19  1  0.96  0.03  0.06  1.0
  S  S20  1  0.83  0.68  0.56  1.0
  S  S21  1  0.03  0.68  0.42  1.0

data_Li2(TaS2)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   12.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2(TaS2)3
_chemical_formula_sum   'Li4 Ta6 S12'
_cell_volume   379.53
_cell_formula_units_Z   2
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  0.35  0.25  1.0
  Li  Li1  1  0.0  0.0  0.25  1.0
  Li  Li2  1  0.0  0.0  0.74  1.0
  Li  Li3  1  0.9  0.68  0.74  1.0
  Ta  Ta4  1  -0.0  0.35  0.5  1.0
  Ta  Ta5  1  -0.0  0.35  0.98  1.0
  Ta  Ta6  1  0.0  0.0  0.0  1.0
  Ta  Ta7  1  0.0  0.0  0.49  1.0
  Ta  Ta8  1  0.9  0.68  0.01  1.0
  Ta  Ta9  1  0.9  0.68  0.48  1.0
  S  S10  1  0.03  0.68  0.42  1.0
  S  S11  1  0.04  0.03  0.42  1.0
  S  S12  1  0.07  0.35  0.06  1.0
  S  S13  1  0.83  0.68  0.56  1.0
  S  S14  1  0.87  0.0  0.93  1.0
  S  S15  1  0.87  0.35  0.93  1.0
  S  S16  1  0.93  0.35  0.42  1.0
  S  S17  1  0.94  0.35  0.56  1.0
  S  S18  1  0.94  0.0  0.56  1.0
  S  S19  1  0.96  0.03  0.06  1.0
  S  S20  1  0.97  0.68  0.06  1.0
  S  S21  1  0.97  0.68  0.93  1.0

Li Li Li Li Ta Ta Ta Ta Ta Ta S S S S S S S S S S S S