data_[Mn12Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7232]
_cell_length_b [13.7878]
_cell_length_c [7.5550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn3Se5]
_chemical_formula_sum '[Mn12 Se20]'
_cell_volume [638.2216]
_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  0.2518  0.5000  1
  Mn  Mn1  4  0.0000  0.3571  0.0000  1
  Mn  Mn2  4  0.1292  0.0000  0.2850  1
  Se  Se3  8  0.1236  0.1991  0.2179  1
  Se  Se4  8  0.2042  0.3905  0.3981  1
  Se  Se5  4  0.2482  0.5000  0.9957  1
]