data_[Cu3Ni6H3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.5541]
_cell_length_b [2.5541]
_cell_length_c [18.9244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CuNi2H]
_chemical_formula_sum '[Cu3 Ni6 H3]'
_cell_volume [106.9121]
_cell_formula_units_Z [3]
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  0.0000  0.4999  1.0
  Ni  Ni1  3  0.0000  0.0000  0.7241  1.0
  Ni  Ni2  3  0.0000  0.0000  0.9427  1.0
  H  H3  3  0.0000  0.0000  0.3329  1.0
]