data_[Nd12P8H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7840]
_cell_length_b [5.7595]
_cell_length_c [8.2181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd3P2H]
_chemical_formula_sum '[Nd12 P8 H4]'
_cell_volume [573.2029]
_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  0.1712  0.0003  0.5857  1.0
  Nd  Nd1  4  0.0000  0.4869  0.2500  1.0
  P  P2  8  0.1676  0.4997  0.0838  1.0
  H  H3  4  0.0000  0.0265  0.2500  1.0
]