data_Li3Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   154.55
_cell_angle_beta   61.03
_cell_angle_gamma   125.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ta
_chemical_formula_sum   'Li3 Ta1'
_cell_volume   70.56
_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  0.62  0.74  1.0
  Li  Li1  1  0.3  0.45  0.05  1.0
  Li  Li2  1  0.0  0.0  0.42  1.0
  Ta  Ta3  1  0.3  0.0  0.76  1.0

data_Li3Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   5.38
_cell_length_c   5.88
_cell_angle_alpha   117.23
_cell_angle_beta   102.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ta
_chemical_formula_sum   'Li3 Ta1'
_cell_volume   70.56
_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  0.05  0.6  0.9  1.0
  Li  Li1  1  0.42  0.42  0.42  1.0
  Li  Li2  1  0.74  0.12  0.12  1.0
  Ta  Ta3  1  0.76  0.76  0.05  1.0

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