data_Sc2Tl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.54
_cell_length_b   12.54
_cell_length_c   12.54
_cell_angle_alpha   15.89
_cell_angle_beta   15.89
_cell_angle_gamma   15.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Tl3
_chemical_formula_sum   'Sc2 Tl3'
_cell_volume   128.83
_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
  Sc  Sc0  1  0.0  0.0  0.74  1.0
  Sc  Sc1  1  0.0  0.0  0.4  1.0
  Tl  Tl2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.61  1.0
  Tl  Tl4  1  0.0  0.0  0.52  1.0

data_Sc2Tl3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.0
_cell_length_b   3.47
_cell_length_c   12.54
_cell_angle_alpha   90.0
_cell_angle_beta   99.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2Tl3
_chemical_formula_sum   'Sc4 Tl6'
_cell_volume   257.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sc  Sc0  2  -0.0  0.0  0.6  1.0
  Sc  Sc1  2  -0.0  0.0  0.26  1.0
  Tl  Tl2  2  -0.0  0.0  0.39  1.0
  Tl  Tl3  2  -0.0  0.0  0.48  1.0
  Tl  Tl4  2  0.0  0.0  0.0  1.0

Sc Sc Tl Tl Tl