data_[La3Nd1Cu2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Nd  1.1400  1.8500  1.2765
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.0041]
_cell_length_b [4.0041]
_cell_length_c [12.6193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [La3Nd(CuO4)2]
_chemical_formula_sum '[La3 Nd1 Cu2 O8]'
_cell_volume [202.3198]
_cell_formula_units_Z [1]
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
[
  La  La0  1  0.0000  0.0000  0.3492  1.0
  La  La1  1  0.0000  0.0000  0.6493  1.0
  La  La2  1  0.5000  0.5000  0.8512  1.0
  Nd  Nd3  1  0.5000  0.5000  0.1499  1.0
  Cu  Cu4  1  0.0000  0.0000  0.0012  1.0
  Cu  Cu5  1  0.5000  0.5000  0.5000  1.0
  O  O6  2  0.0000  0.5000  0.0019  1.0
  O  O7  2  0.0000  0.5000  0.2480  1.0
  O  O8  2  0.0000  0.5000  0.4995  1.0
  O  O9  2  0.0000  0.5000  0.7501  1.0
]