data_[Ce6Tl8Au2Se16]
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
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8303]
_cell_length_b [8.3721]
_cell_length_c [9.1647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3Tl4AuSe8]
_chemical_formula_sum '[Ce6 Tl8 Au2 Se16]'
_cell_volume [963.8217]
_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  4  0.2500  0.2500  0.5000  1.0
  Ce  Ce1  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl2  4  0.2500  0.2500  0.0000  1.0
  Tl  Tl3  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl4  2  0.0000  0.5000  0.0000  1.0
  Au  Au5  2  0.0000  0.0000  0.5000  1.0
  Se  Se6  8  0.0168  0.2466  0.2988  1.0
  Se  Se7  4  0.2348  0.5000  0.7089  1.0
  Se  Se8  4  0.2482  0.0000  0.7138  1.0
]