data_[Ba8Nd4Hg4Te20]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6209]
_cell_length_b [20.4899]
_cell_length_c [14.3099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2NdHgTe5]
_chemical_formula_sum '[Ba8 Nd4 Hg4 Te20]'
_cell_volume [1354.8797]
_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  0.1183  0.6889  1.0
  Ba  Ba1  4  0.0000  0.1276  0.3211  1.0
  Nd  Nd2  4  0.0000  0.2035  0.0145  1.0
  Hg  Hg3  4  0.0000  0.4490  0.4412  1.0
  Te  Te4  4  0.0000  0.0484  0.0598  1.0
  Te  Te5  4  0.0000  0.2942  0.6679  1.0
  Te  Te6  4  0.0000  0.3071  0.3595  1.0
  Te  Te7  4  0.0000  0.3561  0.0081  1.0
  Te  Te8  4  0.0000  0.4966  0.7631  1.0
]