data_[Nd8Cu8P16]
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 [Fmm2]
_cell_length_a [5.4053]
_cell_length_b [20.0263]
_cell_length_c [5.4122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [NdCuP2]
_chemical_formula_sum '[Nd8 Cu8 P16]'
_cell_volume [585.8537]
_cell_formula_units_Z [8]
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  0.1181  0.9927  1.0
  Cu  Cu1  8  0.2500  0.2500  0.2412  1.0
  P  P2  8  0.0000  0.1771  0.4917  1.0
  P  P3  8  0.2088  0.0000  0.2745  1.0
]