data_[Sc2Tl4Cu2Cl12]
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
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5758]
_cell_length_b [10.3580]
_cell_length_c [10.0465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScTl2CuCl6]
_chemical_formula_sum '[Sc2 Tl4 Cu2 Cl12]'
_cell_volume [614.9605]
_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
[
  Sc  Sc0  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl1  4  0.3028  0.6371  0.7304  1.0
  Cu  Cu2  2  0.5000  0.0000  0.0000  1.0
  Cl  Cl3  4  0.1545  0.5477  0.3143  1.0
  Cl  Cl4  4  0.1871  0.2113  0.5759  1.0
  Cl  Cl5  4  0.3401  0.6037  0.0635  1.0
]