data_[Mn12Zn20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2892]
_cell_length_b [9.4354]
_cell_length_c [5.2175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn3Zn5]
_chemical_formula_sum '[Mn12 Zn20]'
_cell_volume [448.9812]
_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  8  0.1257  0.2931  0.5115  1
  Mn  Mn1  4  0.0000  0.0460  0.2500  1
  Zn  Zn2  8  0.1212  0.2050  0.0063  1
  Zn  Zn3  8  0.2472  0.0481  0.7389  1
  Zn  Zn4  4  0.0000  0.4615  0.7500  1
]