data_[Nd12Hg4Te6Se2]
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 [19.5814]
_cell_length_b [4.3365]
_cell_length_c [9.1002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8584]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Hg2Te3Se]
_chemical_formula_sum '[Nd12 Hg4 Te6 Se2]'
_cell_volume [743.3315]
_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  0.0017  0.0000  0.2361  1
  Nd  Nd1  4  0.1613  0.5000  0.0895  1
  Nd  Nd2  4  0.1646  0.5000  0.5904  1
  Hg  Hg3  4  0.1699  0.0000  0.3439  1
  Te  Te4  4  0.1660  0.0000  0.8417  1
  Te  Te5  2  0.0000  0.5000  0.5000  1
  Se  Se6  2  0.0000  0.5000  0.0000  1
]