data_[Cu2Ni6Se16]
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 [C2/m]
_cell_length_a [9.7125]
_cell_length_b [7.2434]
_cell_length_c [7.8624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuNi3Se8]
_chemical_formula_sum '[Cu2 Ni6 Se16]'
_cell_volume [447.4160]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  Ni  Ni1  4  0.2500  0.2500  0.5000  1
  Ni  Ni2  2  0.0000  0.5000  0.0000  1
  Se  Se3  8  0.2032  0.2496  0.1642  1
  Se  Se4  4  0.0441  0.5000  0.3421  1
  Se  Se5  4  0.0463  0.0000  0.3717  1
]