data_[Nd12Hg2Te6]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.6424]
_cell_length_b [4.1887]
_cell_length_c [13.1379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd6HgTe3]
_chemical_formula_sum '[Nd12 Hg2 Te6]'
_cell_volume [668.9575]
_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  2  0.0753  0.7500  0.8846  1
  Nd  Nd1  2  0.1164  0.2500  0.4656  1
  Nd  Nd2  2  0.1994  0.7500  0.2507  1
  Nd  Nd3  2  0.2570  0.7500  0.7120  1
  Nd  Nd4  2  0.3965  0.2500  0.0923  1
  Nd  Nd5  2  0.4972  0.2500  0.6469  1
  Hg  Hg6  2  0.0456  0.2500  0.6902  1
  Te  Te7  2  0.1479  0.2500  0.0663  1
  Te  Te8  2  0.3287  0.7500  0.4972  1
  Te  Te9  2  0.4124  0.2500  0.8559  1
]