data_[Cu5H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [4.4139]
_cell_length_b [4.4139]
_cell_length_c [21.4615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Cu5H8]
_chemical_formula_sum '[Cu5 H8]'
_cell_volume [362.0999]
_cell_formula_units_Z [1]
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
[
  Cu  Cu0  3  0.0000  0.3361  0.3714  1
  Cu  Cu1  2  0.3333  0.6667  0.4665  1
  H  H2  6  0.0977  0.3754  0.6319  1
  H  H3  2  0.3333  0.6667  0.3308  1
]