data_[Tl4Cu4F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.7305]
_cell_length_b [3.8994]
_cell_length_c [11.7298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlCuF2]
_chemical_formula_sum '[Tl4 Cu4 F8]'
_cell_volume [307.8499]
_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
[
  Tl  Tl0  4  0.0297  0.2500  0.1617  1.0
  Cu  Cu1  4  0.0494  0.7500  0.4199  1.0
  F  F2  4  0.1868  0.2500  0.9578  1.0
  F  F3  4  0.1873  0.2500  0.6557  1.0
]