data_[Mo2C1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.8290]
_cell_length_b [2.9103]
_cell_length_c [5.0354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Mo2CN]
_chemical_formula_sum '[Mo2 C1 N1]'
_cell_volume [41.4569]
_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
[
  Mo  Mo0  1  0.5000  0.0000  0.6674  1.0
  Mo  Mo1  1  0.5000  0.5000  0.1664  1.0
  C  C2  1  0.0000  0.0000  0.9987  1.0
  N  N3  1  0.0000  0.5000  0.5008  1.0
]