data_[Ce4Tl4Hg4]
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
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2260]
_cell_length_b [4.8769]
_cell_length_c [6.6615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3717]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeTlHg]
_chemical_formula_sum '[Ce4 Tl4 Hg4]'
_cell_volume [335.4622]
_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  4  0.1779  0.0000  0.2298  1
  Tl  Tl1  4  0.0015  0.5000  0.7540  1
  Hg  Hg2  4  0.1442  0.0000  0.7077  1
]