data_[Tl2Cu2F6]
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 [P2_1/m]
_cell_length_a [4.0237]
_cell_length_b [6.3038]
_cell_length_c [6.7497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1747]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlCuF3]
_chemical_formula_sum '[Tl2 Cu2 F6]'
_cell_volume [164.4252]
_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
[
  Tl  Tl0  2  0.1818  0.7500  0.8835  1.0
  Cu  Cu1  2  0.4852  0.7500  0.4675  1.0
  F  F2  4  0.4035  0.0182  0.2931  1.0
  F  F3  2  0.0115  0.2500  0.5248  1.0
]