data_ScTl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   3.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl3
_chemical_formula_sum   'Sc1 Tl3'
_cell_volume   106.19
_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  0.0  1.0
  Tl  Tl1  1  0.66  0.0  0.87  1.0
  Tl  Tl2  1  0.66  0.66  0.0  1.0
  Tl  Tl3  1  0.0  0.66  0.87  1.0

data_ScTl3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.53
_cell_length_b   7.53
_cell_length_c   3.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTl3
_chemical_formula_sum   'Sc2 Tl6'
_cell_volume   212.37
_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  0.0  1.0
  Tl  Tl1  4  0.33  0.33  0.87  1.0
  Tl  Tl2  2  0.16  0.5  0.0  1.0

Sc Tl Tl Tl
Sc Tl Tl Tl 0 1 - o - 0 3 o - - 1 2 o - + 2 3 + o - 