data_[Nd6Y2Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Y  1.2200  1.8000  1.0400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.4502]
_cell_length_b [5.2186]
_cell_length_c [11.2811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd3YHg6]
_chemical_formula_sum '[Nd6 Y2 Hg12]'
_cell_volume [534.7160]
_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  0.2262  0.2500  0.0085  1
  Nd  Nd1  2  0.3530  0.7500  0.7895  1
  Nd  Nd2  2  0.4893  0.2500  0.6139  1
  Y  Y3  2  0.0600  0.2500  0.3937  1
  Hg  Hg4  2  0.0607  0.7500  0.8888  1
  Hg  Hg5  2  0.1413  0.7500  0.1916  1
  Hg  Hg6  2  0.1512  0.2500  0.6872  1
  Hg  Hg7  2  0.2322  0.7500  0.5005  1
  Hg  Hg8  2  0.3361  0.2500  0.2994  1
  Hg  Hg9  2  0.4632  0.7500  0.0861  1
]