data_[Mn4Fe16Si12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Fe  1.8300  1.4000  0.8525
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.6899]
_cell_length_b [11.5968]
_cell_length_c [6.7720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [MnFe4Si3]
_chemical_formula_sum '[Mn4 Fe16 Si12]'
_cell_volume [368.3107]
_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
[
  Mn  Mn0  4  0.0000  0.1144  0.8846  1.0
  Fe  Fe1  8  0.2496  0.1682  0.5012  1.0
  Fe  Fe2  4  0.5000  0.1196  0.1198  1.0
  Fe  Fe3  2  0.0000  0.0000  0.2372  1.0
  Fe  Fe4  2  0.5000  0.0000  0.7532  1.0
  Si  Si5  4  0.0000  0.1989  0.2030  1.0
  Si  Si6  4  0.5000  0.1974  0.8025  1.0
  Si  Si7  2  0.0000  0.0000  0.5926  1.0
  Si  Si8  2  0.5000  0.0000  0.3937  1.0
]