data_ScTlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39
_cell_length_b   8.39
_cell_length_c   3.84
_cell_angle_alpha   102.23
_cell_angle_beta   102.23
_cell_angle_gamma   24.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlSe2
_chemical_formula_sum   'Sc1 Tl1 Se2'
_cell_volume   109.23
_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  0.3  0.0  0.69  1.0
  Tl  Tl3  1  0.17  0.0  0.83  1.0
  Se  Se1  1  0.15  0.0  0.3  1.0
  Se  Se2  1  0.72  0.0  0.8  1.0

data_ScTlSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.84
_cell_length_c   8.39
_cell_angle_alpha   102.23
_cell_angle_beta   102.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlSe2
_chemical_formula_sum   'Sc1 Tl1 Se2'
_cell_volume   109.23
_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  0.69  0.3  1.0
  Tl  Tl1  1  0.0  0.83  0.17  1.0
  Se  Se2  1  0.0  0.3  0.15  1.0
  Se  Se3  1  0.0  0.8  0.72  1.0

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