data_[Nd3Mg1P2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mg  1.3100  1.5000  0.8600
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.6001]
_cell_length_b [5.6001]
_cell_length_c [6.2029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Nd3Mg(PN3)2]
_chemical_formula_sum '[Nd3 Mg1 P2 N6]'
_cell_volume [168.4717]
_cell_formula_units_Z [1]
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  0.3333  0.6667  0.3493  1.0
  Nd  Nd1  1  0.0000  0.0000  0.0000  1.0
  Mg  Mg2  1  0.0000  0.0000  0.5000  1.0
  P  P3  2  0.3333  0.6667  0.8140  1.0
  N  N4  6  0.1766  0.3532  0.7086  1.0
]