data_[Sc12Mn4]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8461]
_cell_length_b [8.3877]
_cell_length_c [5.6637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sc3Mn]
_chemical_formula_sum '[Sc12 Mn4]'
_cell_volume [325.2255]
_cell_formula_units_Z [4]
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  8  0.1768  0.0630  0.3517  1.0
  Sc  Sc1  4  0.0443  0.2500  0.8744  1.0
  Mn  Mn2  4  0.1171  0.7500  0.5506  1.0
]