data_[Nd2B4P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  B  2.0400  0.8500  0.4100
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.1653]
_cell_length_b [8.8535]
_cell_length_c [17.2132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NdB2P3]
_chemical_formula_sum '[Nd2 B4 P6]'
_cell_volume [939.5827]
_cell_formula_units_Z [2]
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  0.0750  0.5000  0.4453  1
  B  B1  4  0.2172  0.1730  0.5175  1
  P  P2  4  0.4284  0.3056  0.4729  1
  P  P3  2  0.3146  0.0000  0.5739  1
]