data_[Ba6Mo4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3387]
_cell_length_b [7.3302]
_cell_length_c [7.8192]
_cell_angle_alpha [87.9820]
_cell_angle_beta [89.8662]
_cell_angle_gamma [87.4594]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba3(MoN2)2]
_chemical_formula_sum '[Ba6 Mo4 N8]'
_cell_volume [362.7324]
_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
[
  Ba  Ba0  2  0.0224  0.7334  0.0566  1
  Ba  Ba1  2  0.2447  0.4759  0.5498  1
  Ba  Ba2  2  0.4861  0.9171  0.2584  1
  Mo  Mo3  2  0.0159  0.8846  0.6476  1
  Mo  Mo4  2  0.4676  0.3586  0.1224  1
  N  N5  2  0.0097  0.8332  0.3976  1
  N  N6  2  0.2225  0.2233  0.2392  1
  N  N7  2  0.2714  0.7918  0.7547  1
  N  N8  2  0.3546  0.4136  0.8914  1
]