data_[Ce2Tl2Ni2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  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 [P2_1/m]
_cell_length_a [9.2362]
_cell_length_b [4.1001]
_cell_length_c [9.3919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CeTlNiSe3]
_chemical_formula_sum '[Ce2 Tl2 Ni2 Se6]'
_cell_volume [338.6669]
_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
[
  Ce  Ce0  2  0.3174  0.7500  0.8345  1.0
  Tl  Tl1  2  0.1935  0.2500  0.2228  1.0
  Ni  Ni2  2  0.0838  0.2500  0.5798  1.0
  Se  Se3  2  0.1107  0.2500  0.8511  1.0
  Se  Se4  2  0.1838  0.7500  0.5159  1.0
  Se  Se5  2  0.4575  0.7500  0.1624  1.0
]