data_[Cs4Cu4H12]
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 [I4/mmm]
_cell_length_a [6.1070]
_cell_length_b [6.1070]
_cell_length_c [8.8398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CsCuH3]
_chemical_formula_sum '[Cs4 Cu4 H12]'
_cell_volume [329.6804]
_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  4  0.0000  0.5000  0.2500  1
  Cu  Cu1  2  0.0000  0.0000  0.0000  1
  Cu  Cu2  2  0.0000  0.0000  0.5000  1
  H  H3  8  0.1766  0.1766  0.0000  1
  H  H4  4  0.0000  0.0000  0.3247  1
]