data_[Nd4Cu4P4]
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
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.0415]
_cell_length_b [4.0415]
_cell_length_c [14.0949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [NdCuP]
_chemical_formula_sum '[Nd4 Cu4 P4]'
_cell_volume [230.2247]
_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  0.0000  0.0000  0.0000  1
  Nd  Nd1  2  0.0000  0.5000  0.7500  1
  Cu  Cu2  4  0.0000  0.5000  0.1633  1
  P  P3  4  0.0000  0.0000  0.4163  1
]