data_[Tl2Ni2Sn2Se6]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.9469]
_cell_length_b [4.1206]
_cell_length_c [9.1417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2635]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlNiSnSe3]
_chemical_formula_sum '[Tl2 Ni2 Sn2 Se6]'
_cell_volume [325.1349]
_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
[
  Tl  Tl0  2  0.2162  0.2500  0.1737  1.0
  Ni  Ni1  2  0.4374  0.7500  0.9235  1.0
  Sn  Sn2  2  0.1429  0.2500  0.6602  1.0
  Se  Se3  2  0.1590  0.7500  0.8744  1.0
  Se  Se4  2  0.1736  0.7500  0.4522  1.0
  Se  Se5  2  0.4634  0.2500  0.8101  1.0
]