data_[Zr4Tl4Ni2Se12]
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
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6170]
_cell_length_b [11.4492]
_cell_length_c [8.2555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5619]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Tl2NiSe6]
_chemical_formula_sum '[Zr4 Tl4 Ni2 Se12]'
_cell_volume [599.4863]
_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  0.0000  0.3315  0.5000  1.0
  Tl  Tl1  4  0.0000  0.1725  0.0000  1.0
  Ni  Ni2  2  0.0000  0.0000  0.5000  1.0
  Se  Se3  8  0.2303  0.1593  0.6925  1.0
  Se  Se4  4  0.2488  0.5000  0.6893  1.0
]