data_[Tl2Cu1Te1]
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 [P4mm]
_cell_length_a [3.8165]
_cell_length_b [3.8165]
_cell_length_c [7.8915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Tl2CuTe]
_chemical_formula_sum '[Tl2 Cu1 Te1]'
_cell_volume [114.9466]
_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  0.0000  0.0000  0.9753  1
  Tl  Tl1  1  0.5000  0.5000  0.2522  1
  Cu  Cu2  1  0.0000  0.0000  0.6223  1
  Te  Te3  1  0.5000  0.5000  0.6502  1
]