# generated using pymatgen
data_ScB9N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46057340
_cell_length_b   5.46057457
_cell_length_c   7.44688213
_cell_angle_alpha   111.50823536
_cell_angle_beta   68.49176149
_cell_angle_gamma   119.99999576
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScB9N
_chemical_formula_sum   'Sc2 B18 N2'
_cell_volume   174.21795478
_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
  Sc  Sc0  1  0.30333295  0.69666605  0.08999815  1.0
  Sc  Sc1  1  0.69666505  0.30333395  0.91000185  1.0
  B  B2  1  0.18182095  0.14363369  0.10544443  1.0
  B  B3  1  0.85636731  0.14363269  0.10544443  1.0
  B  B4  1  0.85636731  0.81818005  0.10544443  1.0
  B  B5  1  0.35166930  0.32400168  0.29633406  1.0
  B  B6  1  0.67599932  0.32400068  0.29633406  1.0
  B  B7  1  0.67599932  0.64833170  0.29633406  1.0
  B  B8  1  0.33822437  0.13161164  0.45516389  1.0
  B  B9  1  0.33822437  0.66177563  0.45516389  1.0
  B  B10  1  0.86838736  0.66177563  0.45516389  1.0
  B  B11  1  0.13161164  0.33822437  0.54483711  1.0
  B  B12  1  0.66177563  0.33822437  0.54483711  1.0
  B  B13  1  0.66177563  0.86838836  0.54483711  1.0
  B  B14  1  0.32400168  0.35166930  0.70366594  1.0
  B  B15  1  0.32400168  0.67599932  0.70366594  1.0
  B  B16  1  0.64832970  0.67599832  0.70366594  1.0
  B  B17  1  0.14363369  0.18182095  0.89455557  1.0
  B  B18  1  0.14363369  0.85636731  0.89455557  1.0
  B  B19  1  0.81818005  0.85636731  0.89455557  1.0
  N  N20  1  0.19567091  0.80432809  0.41298628  1.0
  N  N21  1  0.80432809  0.19567091  0.58701372  1.0