data_[Nd12Cu4O4]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7699]
_cell_length_b [12.4372]
_cell_length_c [9.7747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Nd3CuO]
_chemical_formula_sum '[Nd12 Cu4 O4]'
_cell_volume [458.3031]
_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  8  0.0000  0.3714  0.0625  1.0
  Nd  Nd1  4  0.0000  0.0659  0.2500  1.0
  Cu  Cu2  4  0.0000  0.2487  0.7500  1.0
  O  O3  4  0.0000  0.0000  0.0000  1.0
]