data_[Nd4Cu4Se4O4]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.7178]
_cell_length_b [5.7062]
_cell_length_c [10.6868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NdCuSeO]
_chemical_formula_sum '[Nd4 Cu4 Se4 O4]'
_cell_volume [334.8578]
_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  2  0.0594  0.7058  0.1156  1
  Nd  Nd1  2  0.4383  0.7110  0.8843  1
  Cu  Cu2  2  0.0540  0.9574  0.6322  1
  Cu  Cu3  2  0.2863  0.1984  0.5013  1
  Se  Se4  2  0.1638  0.1948  0.2801  1
  Se  Se5  2  0.3664  0.2162  0.7211  1
  O  O6  2  0.2493  0.4585  0.9989  1
  O  O7  2  0.2508  0.9579  0.0018  1
]