data_LiSc2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Ta
_chemical_formula_sum   'Li1 Sc2 Ta1'
_cell_volume   86.39
_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
  Sc  Sc1  1  0.11  0.0  0.47  1.0
  Sc  Sc2  1  0.11  0.0  0.62  1.0
  Ta  Ta3  1  0.0  0.0  0.55  1.0

data_LiSc2Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Ta
_chemical_formula_sum   'Li1 Sc2 Ta1'
_cell_volume   86.39
_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
  Sc  Sc1  1  0.11  0.0  0.47  1.0
  Sc  Sc2  1  0.11  0.0  0.62  1.0
  Ta  Ta3  1  0.0  0.0  0.55  1.0

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