data_[Nd2Mg2Hg12]
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 [Amm2]
_cell_length_a [5.0440]
_cell_length_b [7.2990]
_cell_length_c [10.8761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [NdMgHg6]
_chemical_formula_sum '[Nd2 Mg2 Hg12]'
_cell_volume [400.4141]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.8888  1.0
  Mg  Mg1  2  0.5000  0.0000  0.6206  1.0
  Hg  Hg2  4  0.0000  0.2368  0.1514  1.0
  Hg  Hg3  4  0.5000  0.2245  0.3434  1.0
  Hg  Hg4  2  0.0000  0.0000  0.4229  1.0
  Hg  Hg5  2  0.5000  0.0000  0.0784  1.0
]