data_[Mn9Ni12H27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [4.4753]
_cell_length_b [4.4753]
_cell_length_c [19.5011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Mn3Ni4H9]
_chemical_formula_sum '[Mn9 Ni12 H27]'
_cell_volume [338.2515]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.4299  1
  Mn  Mn1  3  0.0000  0.0000  0.0000  1
  Ni  Ni2  6  0.0000  0.0000  0.1573  1
  Ni  Ni3  6  0.0000  0.0000  0.2867  1
  H  H4  18  0.0077  0.5584  0.4404  1
  H  H5  9  0.0000  0.4249  0.0000  1
]