data_[K8Tl4Cu4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6550]
_cell_length_b [16.0809]
_cell_length_c [17.8083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2TlCuI4]
_chemical_formula_sum '[K8 Tl4 Cu4 I16]'
_cell_volume [1333.0738]
_cell_formula_units_Z [4]
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
[
  K  K0  8  0.0000  0.3633  0.5587  1.0
  Tl  Tl1  4  0.0000  0.1111  0.7500  1.0
  Cu  Cu2  4  0.0000  0.1752  0.2500  1.0
  I  I3  8  0.0000  0.2810  0.1343  1.0
  I  I4  4  0.0000  0.0000  0.0000  1.0
  I  I5  4  0.0000  0.4134  0.7500  1.0
]