data_[Lu6Tl4Cu10Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  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 [14.2927]
_cell_length_b [4.0653]
_cell_length_c [14.6867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Lu3Tl2Cu5Se8]
_chemical_formula_sum '[Lu6 Tl4 Cu10 Se16]'
_cell_volume [799.5685]
_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
[
  Lu  Lu0  2  0.0344  0.0000  0.4066  1.0
  Lu  Lu1  2  0.2016  0.0000  0.7902  1.0
  Lu  Lu2  2  0.3355  0.0000  0.1749  1.0
  Tl  Tl3  2  0.0102  0.0000  0.9897  1.0
  Tl  Tl4  2  0.3558  0.0000  0.5846  1.0
  Cu  Cu5  2  0.0874  0.5000  0.2543  1.0
  Cu  Cu6  2  0.1513  0.5000  0.6013  1.0
  Cu  Cu7  2  0.2286  0.5000  0.9813  1.0
  Cu  Cu8  2  0.2831  0.5000  0.3253  1.0
  Cu  Cu9  2  0.4856  0.5000  0.7565  1.0
  Se  Se10  2  0.0533  0.0000  0.6040  1.0
  Se  Se11  2  0.0782  0.5000  0.8346  1.0
  Se  Se12  2  0.1765  0.5000  0.4339  1.0
  Se  Se13  2  0.1933  0.5000  0.1468  1.0
  Se  Se14  2  0.3102  0.5000  0.7426  1.0
  Se  Se15  2  0.3255  0.0000  0.9839  1.0
  Se  Se16  2  0.3857  0.0000  0.3776  1.0
  Se  Se17  2  0.4857  0.5000  0.2046  1.0
]