data_[Cs12Cu8H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Cu  1.9000  1.3500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7955]
_cell_length_b [13.0256]
_cell_length_c [6.6594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0914]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3(CuH2)2]
_chemical_formula_sum '[Cs12 Cu8 H16]'
_cell_volume [1109.7161]
_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
[
  Cs  Cs0  8  0.1675  0.1082  0.4497  1.0
  Cs  Cs1  4  0.0000  0.4036  0.7500  1.0
  Cu  Cu2  8  0.2174  0.3261  0.0669  1.0
  H  H3  8  0.1690  0.4281  0.1454  1.0
  H  H4  8  0.1986  0.2639  0.8387  1.0
]