data_[Tl6Cu2Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.2400]
_cell_length_b [9.1120]
_cell_length_c [6.3943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl3CuCl4]
_chemical_formula_sum '[Tl6 Cu2 Cl8]'
_cell_volume [538.3622]
_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  4  0.2044  0.6535  0.0526  1.0
  Tl  Tl1  2  0.0000  0.9111  0.5563  1.0
  Cu  Cu2  2  0.0000  0.1998  0.0010  1.0
  Cl  Cl3  4  0.2236  0.3042  0.0819  1.0
  Cl  Cl4  2  0.0000  0.2469  0.6242  1.0
  Cl  Cl5  2  0.0000  0.9490  0.0647  1.0
]