data_ScTlCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   3.59
_cell_angle_alpha   107.95
_cell_angle_beta   107.95
_cell_angle_gamma   107.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlCl2
_chemical_formula_sum   'Sc1 Tl1 Cl2'
_cell_volume   97.82
_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  Sc2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.42  0.0  0.0  1.0
  Cl  Cl0  1  0.78  0.67  0.53  1.0
  Cl  Cl1  1  0.78  0.33  0.53  1.0

data_ScTlCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   107.44
_cell_angle_beta   107.95
_cell_angle_gamma   107.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlCl2
_chemical_formula_sum   'Sc1 Tl1 Cl2'
_cell_volume   97.82
_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  0.42  0.0  1.0
  Cl  Cl2  1  0.53  0.78  0.33  1.0
  Cl  Cl3  1  0.53  0.78  0.67  1.0

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