data_[Hf6Tl4Cu4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  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 [15.2319]
_cell_length_b [3.8289]
_cell_length_c [14.3946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf3Tl2(CuSe4)2]
_chemical_formula_sum '[Hf6 Tl4 Cu4 Se16]'
_cell_volume [768.5933]
_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
[
  Hf  Hf0  4  0.1607  0.5000  0.3763  1.0
  Hf  Hf1  2  0.0000  0.5000  0.0000  1.0
  Tl  Tl2  4  0.1533  0.5000  0.7867  1.0
  Cu  Cu3  4  0.0520  0.0000  0.1985  1.0
  Se  Se4  4  0.0308  0.0000  0.3568  1.0
  Se  Se5  4  0.0982  0.0000  0.9505  1.0
  Se  Se6  4  0.1496  0.5000  0.1860  1.0
  Se  Se7  4  0.2029  0.5000  0.5797  1.0
]