data_[Ce6Tl1Sn1]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9990]
_cell_length_b [6.0077]
_cell_length_c [6.2608]
_cell_angle_alpha [87.0929]
_cell_angle_beta [86.9781]
_cell_angle_gamma [80.0883]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ce6TlSn]
_chemical_formula_sum '[Ce6 Tl1 Sn1]'
_cell_volume [221.7636]
_cell_formula_units_Z [1]
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  0.0467  0.4551  0.2516  1.0
  Ce  Ce1  2  0.2126  0.0517  0.4863  1.0
  Ce  Ce2  2  0.4499  0.2904  0.0148  1.0
  Tl  Tl3  1  0.0000  0.0000  0.0000  1.0
  Sn  Sn4  1  0.5000  0.5000  0.5000  1.0
]