data_[Nd4Mg12Hg8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mg  1.3100  1.5000  0.8600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8573]
_cell_length_b [4.7664]
_cell_length_c [7.8398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2541]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdMg3Hg2]
_chemical_formula_sum '[Nd4 Mg12 Hg8]'
_cell_volume [583.0006]
_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  0.1224  0.0000  0.1891  1
  Mg  Mg1  4  0.0660  0.0000  0.7030  1
  Mg  Mg2  4  0.1320  0.5000  0.5067  1
  Mg  Mg3  4  0.1935  0.5000  0.9250  1
  Hg  Hg4  4  0.0144  0.5000  0.8256  1
  Hg  Hg5  4  0.2315  0.0000  0.6756  1
]