data_[Nd12Hg4Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Hg  2.0000  1.5000  1.2450
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4606]
_cell_length_b [4.0610]
_cell_length_c [15.2366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd3HgCl]
_chemical_formula_sum '[Nd12 Hg4 Cl4]'
_cell_volume [585.3830]
_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
[
  Nd  Nd0  4  0.0164  0.7500  0.3953  1
  Nd  Nd1  4  0.1562  0.7500  0.9658  1
  Nd  Nd2  4  0.1694  0.2500  0.2133  1
  Hg  Hg3  4  0.1010  0.2500  0.8083  1
  Cl  Cl4  4  0.1835  0.7500  0.5540  1
]