data_[Cu3Ni9Se18]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.2593]
_cell_length_b [6.2593]
_cell_length_c [16.0406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Cu(NiSe2)3]
_chemical_formula_sum '[Cu3 Ni9 Se18]'
_cell_volume [544.2468]
_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  0.8541  1.0
  Ni  Ni1  3  0.0000  0.0000  0.1488  1.0
  Ni  Ni2  3  0.0000  0.0000  0.3458  1.0
  Ni  Ni3  3  0.0000  0.0000  0.6537  1.0
  Se  Se4  9  0.0134  0.3076  0.2505  1.0
  Se  Se5  9  0.0230  0.6697  0.4154  1.0
]