data_[Ce6Mg2Tl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.6418]
_cell_length_b [6.6452]
_cell_length_c [6.6704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ce3MgTl4]
_chemical_formula_sum '[Ce6 Mg2 Tl8]'
_cell_volume [427.3814]
_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  0.2291  0.2349  0.0779  1.0
  Ce  Ce1  2  0.0000  0.0432  0.2636  1.0
  Mg  Mg2  2  0.0000  0.5168  0.8173  1.0
  Tl  Tl3  4  0.2477  0.2645  0.5690  1.0
  Tl  Tl4  2  0.0000  0.0060  0.7770  1.0
  Tl  Tl5  2  0.0000  0.5350  0.3330  1.0
]