data_[Ca4Tl8Cu4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [Cmc2_1]
_cell_length_a [4.5273]
_cell_length_b [20.5208]
_cell_length_c [15.0152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CaTl2CuI5]
_chemical_formula_sum '[Ca4 Tl8 Cu4 I20]'
_cell_volume [1394.9612]
_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
[
  Ca  Ca0  4  0.0000  0.1961  0.0241  1.0
  Tl  Tl1  4  0.0000  0.1140  0.6843  1.0
  Tl  Tl2  4  0.0000  0.1207  0.3339  1.0
  Cu  Cu3  4  0.0000  0.4358  0.4274  1.0
  I  I4  4  0.0000  0.0435  0.0180  1.0
  I  I5  4  0.0000  0.2963  0.6694  1.0
  I  I6  4  0.0000  0.3082  0.3768  1.0
  I  I7  4  0.0000  0.3496  0.0130  1.0
  I  I8  4  0.0000  0.4997  0.2770  1.0
]