data_[Cs2Sc2Tl4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6956]
_cell_length_b [9.0348]
_cell_length_c [13.4886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2268]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsSc(TlBr3)2]
_chemical_formula_sum '[Cs2 Sc2 Tl4 Br12]'
_cell_volume [793.3514]
_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
[
  Cs  Cs0  2  0.5000  0.0000  0.0000  1.0
  Sc  Sc1  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  4  0.2967  0.5489  0.7819  1.0
  Br  Br3  4  0.0781  0.6082  0.2052  1.0
  Br  Br4  4  0.2536  0.2306  0.6108  1.0
  Br  Br5  4  0.3177  0.6530  0.0230  1.0
]