data_[Mn12Si4H4]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3811]
_cell_length_b [3.8024]
_cell_length_c [4.7718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn3SiH]
_chemical_formula_sum '[Mn12 Si4 H4]'
_cell_volume [189.4352]
_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  0.0562  0.0000  0.3336  1.0
  Mn  Mn1  4  0.1127  0.5000  0.6748  1.0
  Mn  Mn2  4  0.2216  0.5000  0.3325  1.0
  Si  Si3  4  0.1630  0.0000  0.0017  1.0
  H  H4  4  0.0457  0.5000  0.2786  1.0
]