data_[Mn20Si4B8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Si  1.9000  1.1000  0.5400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.5586]
_cell_length_b [5.5586]
_cell_length_c [10.3294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Mn5SiB2]
_chemical_formula_sum '[Mn20 Si4 B8]'
_cell_volume [319.1639]
_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  16  0.1668  0.3332  0.3629  1.0
  Mn  Mn1  4  0.0000  0.0000  0.0000  1.0
  Si  Si2  4  0.0000  0.0000  0.2500  1.0
  B  B3  8  0.1210  0.3790  0.0000  1.0
]