data_[Tl2Cu14Se8]
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 [Cm]
_cell_length_a [14.8384]
_cell_length_b [3.9292]
_cell_length_c [10.5129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlCu7Se4]
_chemical_formula_sum '[Tl2 Cu14 Se8]'
_cell_volume [435.8179]
_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  2  0.0143  0.0000  0.0151  1.0
  Cu  Cu1  2  0.0218  0.0000  0.3999  1.0
  Cu  Cu2  2  0.1181  0.5000  0.6422  1.0
  Cu  Cu3  2  0.1815  0.5000  0.4732  1.0
  Cu  Cu4  2  0.2153  0.0000  0.8756  1.0
  Cu  Cu5  2  0.2810  0.5000  0.1017  1.0
  Cu  Cu6  2  0.3668  0.0000  0.3472  1.0
  Cu  Cu7  2  0.4778  0.5000  0.6029  1.0
  Se  Se8  2  0.0636  0.5000  0.8134  1.0
  Se  Se9  2  0.2496  0.0000  0.6737  1.0
  Se  Se10  2  0.2582  0.5000  0.3317  1.0
  Se  Se11  2  0.4308  0.0000  0.1834  1.0
]