data_[Li6Ca12Cu6H36]
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
  Cu  1.9000  1.3500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.1083]
_cell_length_b [5.1083]
_cell_length_c [25.5227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiCa2CuH6]
_chemical_formula_sum '[Li6 Ca12 Cu6 H36]'
_cell_volume [576.7690]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.4104  1
  Ca  Ca1  6  0.0000  0.0000  0.1271  1
  Ca  Ca2  6  0.0000  0.0000  0.2900  1
  Cu  Cu3  3  -0.0000  -0.0000  0.5000  1
  Cu  Cu4  3  0.0000  0.0000  0.0000  1
  H  H5  18  0.0062  0.5031  0.8744  1
  H  H6  18  0.0075  0.5038  0.7068  1
]