data_[Mn4V12Fe4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  V  1.6300  1.3500  0.7775
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7459]
_cell_length_b [4.0814]
_cell_length_c [7.0864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnV3Fe]
_chemical_formula_sum '[Mn4 V12 Fe4]'
_cell_volume [243.5355]
_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  0.1498  0.0000  0.0494  1.0
  V  V1  4  0.0532  0.0000  0.3526  1.0
  V  V2  4  0.0536  0.5000  0.8499  1.0
  V  V3  4  0.2484  0.5000  0.2464  1.0
  Fe  Fe4  4  0.1557  0.5000  0.5525  1.0
]