data_[Na1Ca3Ni2H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.1282]
_cell_length_b [5.1282]
_cell_length_c [7.1567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NaCa3(NiH4)2]
_chemical_formula_sum '[Na1 Ca3 Ni2 H8]'
_cell_volume [162.9916]
_cell_formula_units_Z [1]
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
[
  Na  Na0  1  0.0000  0.0000  0.5000  1
  Ca  Ca1  2  0.3333  0.6667  0.7028  1
  Ca  Ca2  1  0.0000  0.0000  0.0000  1
  Ni  Ni3  2  0.3333  0.6667  0.2343  1
  H  H4  6  0.1592  0.3183  0.2739  1
  H  H5  2  0.3333  0.6667  0.0171  1
]