data_[Sc3Tl3In6Cl18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.7127]
_cell_length_b [7.7127]
_cell_length_c [19.2132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [ScTl(InCl3)2]
_chemical_formula_sum '[Sc3 Tl3 In6 Cl18]'
_cell_volume [989.7909]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.6779  1
  Tl  Tl1  3  0.0000  0.0000  0.1873  1
  In  In2  3  0.0000  0.0000  0.4694  1
  In  In3  3  0.0000  0.0000  0.9767  1
  Cl  Cl4  9  0.0404  0.4221  0.4139  1
  Cl  Cl5  9  0.0885  0.6929  0.2620  1
]