data_ScTl2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   10.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Sb
_chemical_formula_sum   'Sc1 Tl2 Sb1'
_cell_volume   106.04
_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  Sc1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.91  0.0  0.41  1.0
  Tl  Tl3  1  0.91  0.0  0.68  1.0
  Sb  Sb0  1  0.0  0.0  0.05  1.0

data_ScTl2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   10.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Sb
_chemical_formula_sum   'Sc1 Tl2 Sb1'
_cell_volume   106.04
_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  0.91  0.0  0.41  1.0
  Tl  Tl2  1  0.91  0.0  0.68  1.0
  Sb  Sb3  1  0.0  0.0  0.05  1.0

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