data_[Na2Ca2H6]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.6316]
_cell_length_b [6.7964]
_cell_length_c [6.8556]
_cell_angle_alpha [117.2052]
_cell_angle_beta [99.7892]
_cell_angle_gamma [95.2921]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaCaH3]
_chemical_formula_sum '[Na2 Ca2 H6]'
_cell_volume [145.4846]
_cell_formula_units_Z [2]
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  2  0.0109  0.2703  0.7362  1.0
  Ca  Ca1  2  0.3702  0.2490  0.2094  1.0
  H  H2  2  0.1615  0.6543  0.9287  1.0
  H  H3  2  0.1783  0.9829  0.8136  1.0
  H  H4  2  0.4816  0.3492  0.5819  1.0
]