data_[Mn4Fe2Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4505]
_cell_length_b [3.6440]
_cell_length_c [6.2961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn2FeSe4]
_chemical_formula_sum '[Mn4 Fe2 Se8]'
_cell_volume [250.5214]
_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
[
  Mn  Mn0  4  0.2413  0.5000  0.7150  1.0
  Fe  Fe1  2  0.0000  0.0000  0.0000  1.0
  Se  Se2  4  0.1081  0.0000  0.4402  1.0
  Se  Se3  4  0.1257  0.5000  0.9717  1.0
]