data_[Tl4Cu4Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6599]
_cell_length_b [3.9773]
_cell_length_c [7.7823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Cu2Se3]
_chemical_formula_sum '[Tl4 Cu4 Se6]'
_cell_volume [350.4843]
_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  0.0713  0.5000  0.3342  1.0
  Cu  Cu1  4  0.2105  0.0000  0.0742  1.0
  Se  Se2  4  0.1936  0.0000  0.7425  1.0
  Se  Se3  2  0.0000  0.0000  0.0000  1.0
]