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 [4.6816]
_cell_length_b [11.6134]
_cell_length_c [6.7814]
_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 [368.7025]
_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  0.1151  0.1160  1
  Fe  Fe1  8  0.2498  0.1684  0.4990  1
  Fe  Fe2  4  0.5000  0.1201  0.8794  1
  Fe  Fe3  2  0.0000  0.0000  0.7607  1
  Fe  Fe4  2  0.5000  0.0000  0.2488  1
  Si  Si5  4  0.0000  0.1985  0.7972  1
  Si  Si6  4  0.5000  0.1971  0.1974  1
  Si  Si7  2  0.0000  0.0000  0.4070  1
  Si  Si8  2  0.5000  0.0000  0.6065  1
]