data_[B6Mo1N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [4.5951]
_cell_length_b [4.5951]
_cell_length_c [4.5951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [B6MoN6]
_chemical_formula_sum '[B6 Mo1 N6]'
_cell_volume [97.0281]
_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
[
  B  B0  6  0.0000  0.5000  0.2591  1
  Mo  Mo1  1  0.5000  0.5000  0.5000  1
  N  N2  6  0.0000  0.2475  0.5000  1
]