data_[Nd6Hg14]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8857]
_cell_length_b [5.0412]
_cell_length_c [6.5565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3Hg7]
_chemical_formula_sum '[Nd6 Hg14]'
_cell_volume [526.5149]
_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  4  0.2029  0.0000  0.6539  1.0
  Nd  Nd1  2  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  4  0.0947  0.5000  0.3470  1.0
  Hg  Hg3  4  0.1071  0.5000  0.8562  1.0
  Hg  Hg4  4  0.1960  0.0000  0.1358  1.0
  Hg  Hg5  2  0.0000  0.0000  0.5000  1.0
]