data_[Cs2Nd2Hg2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [P2_1/m]
_cell_length_a [9.6084]
_cell_length_b [4.4195]
_cell_length_c [10.7064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsNdHgSe3]
_chemical_formula_sum '[Cs2 Nd2 Hg2 Se6]'
_cell_volume [428.3627]
_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
[
  Cs  Cs0  2  0.2217  0.2500  0.2478  1.0
  Nd  Nd1  2  0.3273  0.7500  0.8641  1.0
  Hg  Hg2  2  0.0902  0.2500  0.6191  1.0
  Se  Se3  2  0.1137  0.2500  0.8716  1.0
  Se  Se4  2  0.2159  0.7500  0.5476  1.0
  Se  Se5  2  0.4720  0.7500  0.1498  1.0
]