data_[Mn3Ni18H9]
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 [R3m]
_cell_length_a [5.0594]
_cell_length_b [5.0594]
_cell_length_c [12.4546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mn(Ni2H)3]
_chemical_formula_sum '[Mn3 Ni18 H9]'
_cell_volume [276.0965]
_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  3  0.0000  0.0000  0.9095  1
  Ni  Ni1  9  0.0013  0.5007  0.9112  1
  Ni  Ni2  9  0.0024  0.5012  0.4103  1
  H  H3  3  0.0000  0.0000  0.1478  1
  H  H4  3  0.0000  0.0000  0.3156  1
  H  H5  3  0.0000  0.0000  0.6578  1
]