data_[Nd12Hg6Te2Se4]
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
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.6568]
_cell_length_b [4.2214]
_cell_length_c [9.1744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Hg3TeSe2]
_chemical_formula_sum '[Nd12 Hg6 Te2 Se4]'
_cell_volume [719.7367]
_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  4  0.0086  0.0000  0.2536  1.0
  Nd  Nd1  4  0.1684  0.5000  0.0971  1.0
  Nd  Nd2  4  0.1714  0.5000  0.5660  1.0
  Hg  Hg3  4  0.1616  0.0000  0.8253  1.0
  Hg  Hg4  2  0.0000  0.5000  0.5000  1.0
  Te  Te5  2  0.0000  0.5000  0.0000  1.0
  Se  Se6  4  0.1687  0.0000  0.3312  1.0
]