data_[K6Sc3Ni9H36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.5149]
_cell_length_b [6.5149]
_cell_length_c [13.7170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2Sc(NiH4)3]
_chemical_formula_sum '[K6 Sc3 Ni9 H36]'
_cell_volume [504.2035]
_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
[
  K  K0  6  0.0000  0.0000  0.3878  1.0
  Sc  Sc1  3  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  9  0.0000  0.5000  0.5000  1.0
  H  H3  18  0.0010  0.5005  0.3880  1.0
  H  H4  18  0.0993  0.5496  0.8274  1.0
]