data_[Nd3Tl3Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [5.2229]
_cell_length_b [5.2704]
_cell_length_c [8.2299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Nd3Tl3Hg2]
_chemical_formula_sum '[Nd3 Tl3 Hg2]'
_cell_volume [226.5416]
_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
[
  Nd  Nd0  1  0.0000  0.5000  0.0000  1.0
  Nd  Nd1  1  0.0000  0.5000  0.5000  1.0
  Nd  Nd2  1  0.5000  0.0000  0.5000  1.0
  Tl  Tl3  2  0.5000  0.5000  0.2480  1.0
  Tl  Tl4  1  0.5000  0.0000  0.0000  1.0
  Hg  Hg5  2  0.0000  0.0000  0.2522  1.0
]