data_ScTl2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   10.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Cl
_chemical_formula_sum   'Sc1 Tl2 Cl1'
_cell_volume   113.18
_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  0.81  0.0  0.81  1.0
  Tl  Tl2  1  0.0  0.0  0.37  1.0
  Tl  Tl3  1  0.81  0.0  0.15  1.0
  Cl  Cl0  1  0.0  0.0  0.58  1.0

data_ScTl2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   10.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Cl
_chemical_formula_sum   'Sc1 Tl2 Cl1'
_cell_volume   113.18
_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  0.81  0.0  0.81  1.0
  Tl  Tl1  1  0.0  0.0  0.37  1.0
  Tl  Tl2  1  0.81  0.0  0.15  1.0
  Cl  Cl3  1  0.0  0.0  0.58  1.0

Sc Tl Tl Cl