data_ScTl2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   131.92
_cell_angle_beta   131.92
_cell_angle_gamma   70.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Cl
_chemical_formula_sum   'Sc1 Tl2 Cl1'
_cell_volume   101.54
_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  0.33  0.0  0.34  1.0
  Tl  Tl2  1  0.0  0.0  0.68  1.0
  Tl  Tl3  1  0.0  0.33  0.34  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_ScTl2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   5.72
_cell_angle_alpha   114.04
_cell_angle_beta   114.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Cl
_chemical_formula_sum   'Sc1 Tl2 Cl1'
_cell_volume   101.54
_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  0.66  0.0  0.99  1.0
  Tl  Tl1  1  0.32  0.0  0.32  1.0
  Tl  Tl2  1  0.99  0.33  0.99  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Sc Tl Tl Cl