data_[Cu3Ni3H6]
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 [2.6289]
_cell_length_b [2.6289]
_cell_length_c [14.1788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CuNiH2]
_chemical_formula_sum '[Cu3 Ni3 H6]'
_cell_volume [84.8620]
_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  0.5074  1.0
  Ni  Ni1  3  0.0000  0.0000  0.3310  1.0
  H  H2  3  0.0000  0.0000  0.7265  1.0
  H  H3  3  0.0000  0.0000  0.9351  1.0
]