data_LiTa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa3
_chemical_formula_sum   'Li2 Ta6'
_cell_volume   138.19
_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  0.89  0.67  0.58  1.0
  Li  Li1  1  0.0  0.34  0.19  1.0
  Ta  Ta2  1  0.44  0.17  0.58  1.0
  Ta  Ta3  1  0.56  0.17  0.58  1.0
  Ta  Ta4  1  0.0  0.67  0.58  1.0
  Ta  Ta5  1  0.45  0.84  0.19  1.0
  Ta  Ta6  1  0.34  0.84  0.19  1.0
  Ta  Ta7  1  0.89  0.34  0.19  1.0

data_LiTa3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.77
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiTa3
_chemical_formula_sum   'Li2 Ta6'
_cell_volume   138.19
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.19  0.45  0.66  1.0
  Ta  Ta1  2  0.19  0.11  0.17  1.0
  Ta  Ta2  2  0.19  0.55  0.67  1.0
  Ta  Ta3  2  0.19  1.0  0.17  1.0

Li Li Ta Ta Ta Ta Ta Ta
Li Li Ta Ta Ta Ta Ta Ta 0 4 + o o 1 7 - o o 2 3 o o o 5 6 o o o 