data_LiTa2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   2.8
_cell_angle_alpha   98.47
_cell_angle_beta   98.47
_cell_angle_gamma   120.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Al
_chemical_formula_sum   'Li1 Ta2 Al1'
_cell_volume   67.38
_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  0.0  0.0  1.0
  Ta  Ta2  1  0.92  0.35  0.34  1.0
  Ta  Ta3  1  0.92  0.65  0.34  1.0
  Al  Al0  1  0.68  0.0  0.0  1.0

data_LiTa2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   5.25
_cell_length_c   5.41
_cell_angle_alpha   115.18
_cell_angle_beta   98.47
_cell_angle_gamma   103.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Al
_chemical_formula_sum   'Li1 Ta2 Al1'
_cell_volume   67.38
_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
  Ta  Ta1  1  0.69  0.35  0.27  1.0
  Ta  Ta2  1  0.99  0.65  0.57  1.0
  Al  Al3  1  0.0  0.0  0.68  1.0

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