data_[Ce2Tl10Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.2494]
_cell_length_b [4.3926]
_cell_length_c [8.7343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeTl5Se4]
_chemical_formula_sum '[Ce2 Tl10 Se8]'
_cell_volume [680.0005]
_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  0.0000  0.5000  0.0000  1.0
  Tl  Tl1  4  0.1504  0.0000  0.7948  1.0
  Tl  Tl2  4  0.1959  0.0000  0.3140  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  4  0.0308  0.0000  0.2489  1.0
  Se  Se5  4  0.1614  0.5000  0.0479  1.0
]