data_[Mn9Fe3Si12]
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 [R3]
_cell_length_a [6.3483]
_cell_length_b [6.3483]
_cell_length_c [7.7429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mn3FeSi4]
_chemical_formula_sum '[Mn9 Fe3 Si12]'
_cell_volume [270.2384]
_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  9  0.0157  0.7586  0.6208  1
  Fe  Fe1  3  0.0000  0.0000  0.1365  1
  Si  Si2  9  0.1028  0.3951  0.0518  1
  Si  Si3  3  0.0000  0.0000  0.8456  1
]