data_[K9Mg9H27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mg  1.3100  1.5000  0.8600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8234]
_cell_length_b [5.8234]
_cell_length_c [21.9448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KMgH3]
_chemical_formula_sum '[K9 Mg9 H27]'
_cell_volume [644.4936]
_cell_formula_units_Z [9]
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  0.2147  1.0
  K  K1  3  0.0000  0.0000  0.0000  1.0
  Mg  Mg2  6  0.0000  0.0000  0.3788  1.0
  Mg  Mg3  3  -0.0000  -0.0000  0.5000  1.0
  H  H4  18  0.0369  0.5185  0.2254  1.0
  H  H5  9  0.0000  0.5000  0.0000  1.0
]