data_[Li2Ca2H6]
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 [Cm]
_cell_length_a [6.0594]
_cell_length_b [3.9361]
_cell_length_c [5.7102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5238]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiCaH3]
_chemical_formula_sum '[Li2 Ca2 H6]'
_cell_volume [133.4437]
_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
[
  Li  Li0  2  0.3923  0.5000  0.0998  1
  Ca  Ca1  2  0.4403  0.0000  0.6259  1
  H  H2  2  0.3194  0.5000  0.7677  1
  H  H3  2  0.3296  0.0000  0.9937  1
  H  H4  2  0.4716  0.0000  0.0527  1
]