data_[Tl6Cu2Sb6Se16]
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
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3419]
_cell_length_b [7.9241]
_cell_length_c [9.1563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5468]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3CuSb3Se8]
_chemical_formula_sum '[Tl6 Cu2 Sb6 Se16]'
_cell_volume [886.7965]
_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  0.2500  0.2500  0.0000  1.0
  Tl  Tl1  2  0.0000  0.5000  0.0000  1.0
  Cu  Cu2  2  0.0000  0.5000  0.5000  1.0
  Sb  Sb3  4  0.2500  0.2500  0.5000  1.0
  Sb  Sb4  2  0.0000  0.0000  0.5000  1.0
  Se  Se5  8  0.0132  0.2884  0.3208  1.0
  Se  Se6  4  0.2099  0.0000  0.2497  1.0
  Se  Se7  4  0.2364  0.0000  0.7147  1.0
]