data_[Sc1Mn8Nb3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Mn  1.5500  1.4000  0.6483
  Nb  1.6000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.8286]
_cell_length_b [4.8286]
_cell_length_c [7.9756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ScMn8Nb3]
_chemical_formula_sum '[Sc1 Mn8 Nb3]'
_cell_volume [161.0426]
_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
[
  Sc  Sc0  1  0.0000  0.0000  0.5619  1
  Mn  Mn1  3  0.1624  0.3249  0.2480  1
  Mn  Mn2  3  0.5045  0.0090  0.7523  1
  Mn  Mn3  1  0.3333  0.6667  0.0023  1
  Mn  Mn4  1  0.3333  0.6667  0.4998  1
  Nb  Nb5  1  0.0000  0.0000  0.9349  1
  Nb  Nb6  1  0.6667  0.3333  0.0637  1
  Nb  Nb7  1  0.6667  0.3333  0.4366  1
]