data_[Y1Mo1N3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.1818]
_cell_length_b [3.6173]
_cell_length_c [5.6136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [YMoN3]
_chemical_formula_sum '[Y1 Mo1 N3]'
_cell_volume [78.8278]
_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
[
  Y  Y0  1  0.9923  0.0000  0.3869  1.0
  Mo  Mo1  1  0.2582  0.5000  0.0219  1.0
  N  N2  1  0.1118  0.5000  0.6787  1.0
  N  N3  1  0.4005  0.0000  0.1919  1.0
  N  N4  1  0.8586  0.5000  0.0917  1.0
]