data_[Yb12As4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Yb  1.1000  1.7500  1.0840
  As  2.1800  1.1500  0.6600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6721]
_cell_length_b [9.4866]
_cell_length_c [6.6679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Yb3AsN]
_chemical_formula_sum '[Yb12 As4 N4]'
_cell_volume [422.0513]
_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
[
  Yb  Yb0  8  0.2159  0.5203  0.2159  1.0
  Yb  Yb1  4  0.0063  0.7500  0.5391  1.0
  As  As2  4  0.0186  0.2500  0.9975  1.0
  N  N3  4  0.0000  0.0000  0.5000  1.0
]