data_[Nd4Tl1Hg3]
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 [Pmm2]
_cell_length_a [3.8674]
_cell_length_b [5.0035]
_cell_length_c [12.1912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Nd4TlHg3]
_chemical_formula_sum '[Nd4 Tl1 Hg3]'
_cell_volume [235.9054]
_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  0.0000  0.1499  1.0
  Nd  Nd1  1  0.0000  0.5000  0.8478  1.0
  Nd  Nd2  1  0.5000  0.0000  0.6467  1.0
  Nd  Nd3  1  0.5000  0.5000  0.3577  1.0
  Tl  Tl4  1  0.5000  0.5000  0.0822  1.0
  Hg  Hg5  1  0.0000  0.0000  0.4190  1.0
  Hg  Hg6  1  0.0000  0.5000  0.5811  1.0
  Hg  Hg7  1  0.5000  0.0000  0.9156  1.0
]