data_[Li4Ca4Ni4H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [Cmcm]
_cell_length_a [4.7394]
_cell_length_b [12.1022]
_cell_length_c [4.7915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiCaNiH4]
_chemical_formula_sum '[Li4 Ca4 Ni4 H16]'
_cell_volume [274.8322]
_cell_formula_units_Z [4]
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
[
  Li  Li0  4  0.0000  0.3656  0.2500  1.0
  Ca  Ca1  4  0.0000  0.1082  0.2500  1.0
  Ni  Ni2  4  0.0000  0.2501  0.7500  1.0
  H  H3  8  0.2500  0.2500  0.0000  1.0
  H  H4  4  0.0000  0.1018  0.7500  1.0
  H  H5  4  0.0000  0.3893  0.7500  1.0
]