data_[Mn12Fe24Si3Ge9]
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
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0207]
_cell_length_b [4.0207]
_cell_length_c [39.4438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mn4Fe8SiGe3]
_chemical_formula_sum '[Mn12 Fe24 Si3 Ge9]'
_cell_volume [552.2237]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1253  1.0
  Mn  Mn1  6  0.0000  0.0000  0.3756  1.0
  Fe  Fe2  6  0.0000  0.0000  0.0627  1.0
  Fe  Fe3  6  0.0000  0.0000  0.1861  1.0
  Fe  Fe4  6  0.0000  0.0000  0.3129  1.0
  Fe  Fe5  6  0.0000  0.0000  0.4392  1.0
  Si  Si6  3  -0.0000  -0.0000  0.5000  1.0
  Ge  Ge7  6  0.0000  0.0000  0.2496  1.0
  Ge  Ge8  3  0.0000  0.0000  0.0000  1.0
]