data_LiSc2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   133.35
_cell_angle_beta   133.35
_cell_angle_gamma   68.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Tl
_chemical_formula_sum   'Li1 Sc2 Tl1'
_cell_volume   87.72
_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  0.19  0.0  0.29  1.0
  Sc  Sc2  1  0.0  0.0  0.58  1.0
  Tl  Tl3  1  0.0  0.19  0.29  1.0

data_LiSc2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   5.53
_cell_angle_alpha   113.33
_cell_angle_beta   113.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Tl
_chemical_formula_sum   'Li1 Sc2 Tl1'
_cell_volume   87.72
_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  0.29  0.1  0.1  1.0
  Sc  Sc2  1  0.58  0.58  0.58  1.0
  Tl  Tl3  1  0.1  0.29  0.1  1.0

Li Sc Sc Tl