data_[Li4Ca12H24]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.8403]
_cell_length_b [11.2710]
_cell_length_c [5.4278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li(CaH2)3]
_chemical_formula_sum '[Li4 Ca12 H24]'
_cell_volume [540.8236]
_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  0.1893  0.5044  1.0
  Ca  Ca1  8  0.1946  0.1097  0.0288  1.0
  Ca  Ca2  4  0.0000  0.3917  0.0721  1.0
  H  H3  8  0.1548  0.2614  0.3088  1.0
  H  H4  8  0.1585  0.4882  0.8005  1.0
  H  H5  4  0.0000  0.0322  0.3126  1.0
  H  H6  4  0.0000  0.2166  0.8494  1.0
]