data_[Sc2Mn8Fe14]
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
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9409]
_cell_length_b [4.1784]
_cell_length_c [8.5428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScMn4Fe7]
_chemical_formula_sum '[Sc2 Mn8 Fe14]'
_cell_volume [312.3279]
_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  2  0.0000  0.0000  0.5000  1
  Mn  Mn1  4  0.1945  0.5000  0.8511  1
  Mn  Mn2  4  0.2295  0.0000  0.3729  1
  Fe  Fe3  4  0.0420  0.0000  0.8960  1
  Fe  Fe4  4  0.0664  0.5000  0.2865  1
  Fe  Fe5  4  0.1490  0.5000  0.1012  1
  Fe  Fe6  2  0.0000  0.5000  0.5000  1
]