data_[Ba8Nd4Hg4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [Cmc2_1]
_cell_length_a [4.3832]
_cell_length_b [19.1728]
_cell_length_c [13.3773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2NdHgSe5]
_chemical_formula_sum '[Ba8 Nd4 Hg4 Se20]'
_cell_volume [1124.2136]
_cell_formula_units_Z [4]
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
[
  Ba  Ba0  4  0.0000  0.1173  0.6883  1.0
  Ba  Ba1  4  0.0000  0.1299  0.3178  1.0
  Nd  Nd2  4  0.0000  0.2055  0.0123  1.0
  Hg  Hg3  4  0.0000  0.4586  0.4467  1.0
  Se  Se4  4  0.0000  0.0500  0.0623  1.0
  Se  Se5  4  0.0000  0.2934  0.6631  1.0
  Se  Se6  4  0.0000  0.3100  0.3619  1.0
  Se  Se7  4  0.0000  0.3557  0.0066  1.0
  Se  Se8  4  0.0000  0.4956  0.7649  1.0
]