data_[Zr16Be4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Be  1.5700  1.0500  0.5900
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.7208]
_cell_length_b [13.0160]
_cell_length_c [5.3802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.0023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr4BeN]
_chemical_formula_sum '[Zr16 Be4 N4]'
_cell_volume [426.0451]
_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
[
  Zr  Zr0  8  0.1425  0.1985  0.6149  1
  Zr  Zr1  8  0.2407  0.0532  0.1501  1
  Be  Be2  4  0.0000  0.3821  0.2500  1
  N  N3  4  0.0000  0.0638  0.2500  1
]