data_[Sc8Mn8]
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 [P4/m]
_cell_length_a [8.5542]
_cell_length_b [8.5542]
_cell_length_c [4.2754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [ScMn]
_chemical_formula_sum '[Sc8 Mn8]'
_cell_volume [312.8426]
_cell_formula_units_Z [8]
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  4  0.0037  0.6794  0.0000  1
  Sc  Sc1  4  0.2801  0.3113  0.5000  1
  Mn  Mn2  4  0.1164  0.5336  0.5000  1
  Mn  Mn3  4  0.3158  0.5178  0.0000  1
]