data_[Cs2Nd2Cu2Se6]
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 [P2_1/m]
_cell_length_a [9.8580]
_cell_length_b [4.2499]
_cell_length_c [10.1810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsNdCuSe3]
_chemical_formula_sum '[Cs2 Nd2 Cu2 Se6]'
_cell_volume [400.6709]
_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  0.2085  0.2500  0.2473  1.0
  Nd  Nd1  2  0.3264  0.7500  0.8584  1.0
  Cu  Cu2  2  0.0851  0.2500  0.6136  1.0
  Se  Se3  2  0.1181  0.2500  0.8611  1.0
  Se  Se4  2  0.1683  0.7500  0.5430  1.0
  Se  Se5  2  0.4723  0.7500  0.1644  1.0
]