data_[Nd1Hg1S1O6]
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
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [5.2064]
_cell_length_b [5.2064]
_cell_length_c [4.3162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [NdHgSO6]
_chemical_formula_sum '[Nd1 Hg1 S1 O6]'
_cell_volume [101.3236]
_cell_formula_units_Z [1]
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  1  0.6667  0.3333  0.2706  1
  Hg  Hg1  1  0.3333  0.6667  0.7829  1
  S  S2  1  0.0000  0.0000  0.5684  1
  O  O3  3  0.1072  0.8066  0.3460  1
  O  O4  3  0.3054  0.1025  0.7740  1
]