data_[Na1Ca1Ni1H6]
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 [P3m1]
_cell_length_a [4.7518]
_cell_length_b [4.7518]
_cell_length_c [4.2847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [NaCaNiH6]
_chemical_formula_sum '[Na1 Ca1 Ni1 H6]'
_cell_volume [83.7861]
_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  0.6923  1.0
  Ca  Ca1  1  0.6667  0.3333  0.1914  1.0
  Ni  Ni2  1  0.3333  0.6667  0.4474  1.0
  H  H3  3  0.0176  0.5088  0.6543  1.0
  H  H4  3  0.1783  0.3565  0.2354  1.0
]