data_[Zr6Tl4Cu4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  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 [15.2480]
_cell_length_b [3.8558]
_cell_length_c [14.4505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2753]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3Tl2(CuSe4)2]
_chemical_formula_sum '[Zr6 Tl4 Cu4 Se16]'
_cell_volume [780.4574]
_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
[
  Zr  Zr0  4  0.1628  0.0000  0.3755  1.0
  Zr  Zr1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.1509  0.0000  0.7841  1.0
  Cu  Cu3  4  0.0555  0.5000  0.1975  1.0
  Se  Se4  4  0.0308  0.5000  0.3537  1.0
  Se  Se5  4  0.0969  0.5000  0.9460  1.0
  Se  Se6  4  0.1521  0.0000  0.1845  1.0
  Se  Se7  4  0.1996  0.0000  0.5789  1.0
]