data_[K2Nd2Hg2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Nd  1.1400  1.8500  1.2765
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.9825]
_cell_length_b [4.3646]
_cell_length_c [10.2903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KNdHgSe3]
_chemical_formula_sum '[K2 Nd2 Hg2 Se6]'
_cell_volume [388.4156]
_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
[
  K  K0  2  0.2123  0.2500  0.2371  1.0
  Nd  Nd1  2  0.3256  0.7500  0.8605  1.0
  Hg  Hg2  2  0.0941  0.2500  0.6126  1.0
  Se  Se3  2  0.0952  0.2500  0.8693  1.0
  Se  Se4  2  0.2334  0.7500  0.5375  1.0
  Se  Se5  2  0.4558  0.7500  0.1527  1.0
]