data_[Na2Sc2Tl4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2652]
_cell_length_b [7.4837]
_cell_length_c [12.6682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaSc(TlCl3)2]
_chemical_formula_sum '[Na2 Sc2 Tl4 Cl12]'
_cell_volume [565.5378]
_cell_formula_units_Z [2]
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
[
  Na  Na0  2  0.5000  0.0000  0.0000  1.0
  Sc  Sc1  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  4  0.2640  0.5578  0.7504  1.0
  Cl  Cl3  4  0.1626  0.5140  0.2358  1.0
  Cl  Cl4  4  0.2265  0.2238  0.0370  1.0
  Cl  Cl5  4  0.3152  0.6916  0.0363  1.0
]