data_Li2TaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   4.79
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaCl
_chemical_formula_sum   'Li2 Ta1 Cl1'
_cell_volume   73.93
_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  0.39  0.18  1.0
  Li  Li2  1  0.0  0.0  0.81  1.0
  Ta  Ta3  1  0.43  0.39  0.57  1.0
  Cl  Cl0  1  0.43  0.0  0.9  1.0

data_Li2TaCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.79
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaCl
_chemical_formula_sum   'Li2 Ta1 Cl1'
_cell_volume   73.93
_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  0.81  1.0
  Li  Li1  1  0.0  0.39  0.18  1.0
  Ta  Ta2  1  0.43  0.39  0.57  1.0
  Cl  Cl3  1  0.43  0.0  0.9  1.0

Li Li Ta Cl
Li Li Ta Cl 0 3 - o - 0 3 o o - 0 2 - o o 0 2 o o o 0 0 + o o 0 1 o o - 1 3 o o o 1 2 o o o 1 2 - o o 2 2 + o o 2 3 o o o 