data_[Tl3Ni1Se2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8692]
_cell_length_b [5.8692]
_cell_length_c [7.9575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tl3Ni(SeO4)2]
_chemical_formula_sum '[Tl3 Ni1 Se2 O8]'
_cell_volume [237.3908]
_cell_formula_units_Z [1]
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  0.3333  0.6667  0.7328  1
  Tl  Tl1  1  0.0000  0.0000  0.0000  1
  Ni  Ni2  1  0.0000  0.0000  0.5000  1
  Se  Se3  2  0.3333  0.6667  0.2777  1
  O  O4  6  0.1680  0.3360  0.3381  1
  O  O5  2  0.3333  0.6667  0.0655  1
]