data_[Tl2Cu2Te4]
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 [P2/m]
_cell_length_a [6.0920]
_cell_length_b [6.5778]
_cell_length_c [6.2800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4774]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TlCuTe2]
_chemical_formula_sum '[Tl2 Cu2 Te4]'
_cell_volume [232.5348]
_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  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  1  0.0000  0.5000  0.5000  1.0
  Cu  Cu2  2  0.5000  0.1997  0.0000  1.0
  Te  Te3  2  0.2621  0.5000  0.0983  1.0
  Te  Te4  2  0.3193  0.0000  0.5980  1.0
]