data_[Tl12Cu4Te12]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5472]
_cell_length_b [4.5874]
_cell_length_c [17.0232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3CuTe3]
_chemical_formula_sum '[Tl12 Cu4 Te12]'
_cell_volume [967.7025]
_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  0.0007  0.5000  0.7661  1
  Tl  Tl1  4  0.1630  0.0000  0.6227  1
  Tl  Tl2  4  0.1642  0.5000  0.0767  1
  Cu  Cu3  4  0.0928  0.0000  0.3851  1
  Te  Te4  4  0.0677  0.0000  0.9413  1
  Te  Te5  4  0.0826  0.5000  0.4508  1
  Te  Te6  4  0.1940  0.0000  0.2658  1
]