data_LiSc2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.66
_cell_angle_alpha   102.15
_cell_angle_beta   102.15
_cell_angle_gamma   33.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Ta
_chemical_formula_sum   'Li1 Sc2 Ta1'
_cell_volume   82.2
_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  0.17  0.0  0.45  1.0
  Sc  Sc2  1  0.58  0.0  0.07  1.0
  Ta  Ta3  1  0.37  0.0  0.76  1.0

data_LiSc2Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   5.21
_cell_length_c   5.66
_cell_angle_alpha   102.15
_cell_angle_beta   90.0
_cell_angle_gamma   106.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Ta
_chemical_formula_sum   'Li1 Sc2 Ta1'
_cell_volume   82.2
_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  0.0  0.42  0.93  1.0
  Sc  Sc2  1  0.0  0.83  0.55  1.0
  Ta  Ta3  1  0.0  0.63  0.24  1.0

Li Sc Sc Ta