data_[Nd4Ni12P8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3650]
_cell_length_b [3.7926]
_cell_length_c [6.9418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdNi3P2]
_chemical_formula_sum '[Nd4 Ni12 P8]'
_cell_volume [344.1793]
_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  4  0.1540  0.0000  0.0695  1
  Ni  Ni1  4  0.0417  0.0000  0.3676  1
  Ni  Ni2  4  0.0947  0.5000  0.6767  1
  Ni  Ni3  4  0.1836  0.5000  0.4395  1
  P  P4  4  0.0202  0.5000  0.1831  1
  P  P5  4  0.1858  0.0000  0.6652  1
]