data_ScTi2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   133.73
_cell_angle_beta   133.73
_cell_angle_gamma   67.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Tl
_chemical_formula_sum   'Sc1 Ti2 Tl1'
_cell_volume   79.77
_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
  Ti  Ti1  1  0.11  0.0  0.24  1.0
  Ti  Ti2  1  0.0  0.0  0.47  1.0
  Tl  Tl3  1  0.0  0.11  0.24  1.0

data_ScTi2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   5.38
_cell_angle_alpha   113.13
_cell_angle_beta   113.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Tl
_chemical_formula_sum   'Sc1 Ti2 Tl1'
_cell_volume   79.77
_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
  Ti  Ti1  1  0.24  0.12  0.12  1.0
  Ti  Ti2  1  0.47  0.47  0.47  1.0
  Tl  Tl3  1  0.12  0.24  0.12  1.0

Sc Ti Ti Tl
Sc Ti Ti Tl 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 