data_[Nd3Be1C2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Be  1.5700  1.0500  0.5900
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.2175]
_cell_length_b [5.2175]
_cell_length_c [6.4182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Nd3Be(CN3)2]
_chemical_formula_sum '[Nd3 Be1 C2 N6]'
_cell_volume [151.3105]
_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  0.6685  1
  Nd  Nd1  1  0.0000  0.0000  0.0000  1
  Be  Be2  1  0.0000  0.0000  0.5000  1
  C  C3  2  0.3333  0.6667  0.2859  1
  N  N4  6  0.1813  0.3626  0.2952  1
]