data_[Cs4Nd8Cu4Se16]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2702]
_cell_length_b [14.9763]
_cell_length_c [14.7715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsNd2CuSe4]
_chemical_formula_sum '[Cs4 Nd8 Cu4 Se16]'
_cell_volume [944.6629]
_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
[
  Cs  Cs0  4  0.0000  0.1061  0.7500  1.0
  Nd  Nd1  8  0.0000  0.3655  0.5616  1.0
  Cu  Cu2  4  0.0000  0.1644  0.2500  1.0
  Se  Se3  8  0.0000  0.2597  0.1110  1.0
  Se  Se4  4  0.0000  0.0000  0.0000  1.0
  Se  Se5  4  0.0000  0.4228  0.7500  1.0
]