data_[Mo7N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.9173]
_cell_length_b [7.7041]
_cell_length_c [18.6575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [110.8753]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mo7N12]
_chemical_formula_sum '[Mo7 N12]'
_cell_volume [929.0263]
_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  0.0668  0.6852  0.4917  1
  Mo  Mo1  1  0.3272  0.4739  0.5006  1
  Mo  Mo2  1  0.3638  0.1442  0.5579  1
  Mo  Mo3  1  0.5564  0.8859  0.5142  1
  Mo  Mo4  1  0.6744  0.3870  0.4758  1
  Mo  Mo5  1  0.8366  0.2116  0.5675  1
  Mo  Mo6  1  0.9674  0.0174  0.4771  1
  N  N7  1  0.1225  0.2206  0.5605  1
  N  N8  1  0.1231  0.4700  0.4254  1
  N  N9  1  0.2478  0.9788  0.4653  1
  N  N10  1  0.3074  0.6798  0.5532  1
  N  N11  1  0.3332  0.8783  0.4315  1
  N  N12  1  0.5182  0.4031  0.5683  1
  N  N13  1  0.5681  0.0414  0.6028  1
  N  N14  1  0.6219  0.6223  0.4416  1
  N  N15  1  0.7371  0.1406  0.4665  1
  N  N16  1  0.7619  0.7853  0.4420  1
  N  N17  1  0.9045  0.4815  0.5513  1
  N  N18  1  0.9613  0.4930  0.4068  1
]