data_[Nd4Cu4Se8]
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/c]
_cell_length_a [6.7450]
_cell_length_b [7.5093]
_cell_length_c [7.2199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5323]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdCuSe2]
_chemical_formula_sum '[Nd4 Cu4 Se8]'
_cell_volume [363.3173]
_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
[
  Nd  Nd0  4  0.3066  0.0453  0.2006  1.0
  Cu  Cu1  4  0.0689  0.6604  0.0461  1.0
  Se  Se2  4  0.0978  0.1120  0.7791  1.0
  Se  Se3  4  0.4186  0.7235  0.0024  1.0
]