data_[Ce20Tc8I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Tc  1.9000  1.3500  0.7417
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.5571]
_cell_length_b [8.3121]
_cell_length_c [7.3464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ce5(TcI)2]
_chemical_formula_sum '[Ce20 Tc8 I8]'
_cell_volume [1011.0438]
_cell_formula_units_Z [4]
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  16  0.1090  0.1648  0.3592  1
  Ce  Ce1  4  0.0000  0.0000  0.0000  1
  Tc  Tc2  8  0.0000  0.1192  0.6746  1
  I  I3  8  0.2064  0.0000  0.0000  1
]