data_[Tl1Cu2Te1Cl6]
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
  Te  2.1000  1.4000  1.2933
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4239]
_cell_length_b [7.2065]
_cell_length_c [7.5206]
_cell_angle_alpha [95.0382]
_cell_angle_beta [108.3017]
_cell_angle_gamma [109.6927]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlCu2TeCl6]
_chemical_formula_sum '[Tl1 Cu2 Te1 Cl6]'
_cell_volume [303.8212]
_cell_formula_units_Z [1]
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  1  0.0522  0.5132  0.4949  1.0
  Cu  Cu1  1  0.5214  0.7072  0.1865  1.0
  Cu  Cu2  1  0.5248  0.2916  0.8198  1.0
  Te  Te3  1  0.0215  0.0202  0.9983  1.0
  Cl  Cl4  1  0.1811  0.7826  0.1713  1.0
  Cl  Cl5  1  0.2307  0.9898  0.7573  1.0
  Cl  Cl6  1  0.4997  0.5833  0.8801  1.0
  Cl  Cl7  1  0.5074  0.4919  0.3761  1.0
  Cl  Cl8  1  0.7956  0.0315  0.2240  1.0
  Cl  Cl9  1  0.8406  0.2518  0.7891  1.0
]