data_[Ce2Tl2Cu2Se8]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2785]
_cell_length_b [5.6089]
_cell_length_c [9.5060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CeTlCuSe4]
_chemical_formula_sum '[Ce2 Tl2 Cu2 Se8]'
_cell_volume [368.9294]
_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  0.2728  0.7500  0.5557  1.0
  Tl  Tl1  2  0.2745  0.7500  0.0388  1.0
  Cu  Cu2  2  0.2524  0.2500  0.3237  1.0
  Se  Se3  4  0.0236  0.0121  0.7108  1.0
  Se  Se4  2  0.4202  0.2500  0.5852  1.0
  Se  Se5  2  0.4367  0.2500  0.1569  1.0
]