data_ScTlTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlTe2
_chemical_formula_sum   'Sc1 Tl1 Te2'
_cell_volume   116.72
_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  Tl3  1  0.0  0.0  0.3  1.0
  Te  Te1  1  0.52  0.0  0.71  1.0
  Te  Te2  1  0.52  0.0  0.89  1.0

data_ScTlTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlTe2
_chemical_formula_sum   'Sc1 Tl1 Te2'
_cell_volume   116.72
_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  0.0  0.0  0.3  1.0
  Te  Te2  1  0.52  0.0  0.71  1.0
  Te  Te3  1  0.52  0.0  0.89  1.0

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