data_[Y6Zr4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Zr  1.3300  1.5500  0.8600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8930]
_cell_length_b [5.7126]
_cell_length_c [10.4109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3Zr2N6]
_chemical_formula_sum '[Y6 Zr4 N12]'
_cell_volume [336.6999]
_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
[
  Y  Y0  4  0.2380  0.0000  0.3726  1
  Y  Y1  2  0.0000  0.0000  0.0000  1
  Zr  Zr2  4  0.1080  0.5000  0.2005  1
  N  N3  8  0.1751  0.2562  0.8490  1
  N  N4  4  0.1598  0.5000  0.4070  1
]