data_[Nd4Cu2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [7.1152]
_cell_length_b [5.9688]
_cell_length_c [8.3169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd2CuSe4]
_chemical_formula_sum '[Nd4 Cu2 Se8]'
_cell_volume [337.7707]
_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  0.2318  0.7500  0.9334  1.0
  Nd  Nd1  2  0.2378  0.7500  0.4333  1.0
  Cu  Cu2  2  0.2388  0.2500  0.1851  1.0
  Se  Se3  4  0.4885  0.0084  0.7459  1.0
  Se  Se4  2  0.0729  0.2500  0.3968  1.0
  Se  Se5  2  0.0747  0.2500  0.8902  1.0
]