data_[Cu4Ni6Se16]
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 [10.6284]
_cell_length_b [7.1168]
_cell_length_c [6.6018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu2Ni3Se8]
_chemical_formula_sum '[Cu4 Ni6 Se16]'
_cell_volume [489.8833]
_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  4  0.2022  0.5000  0.5761  1
  Ni  Ni1  4  0.0000  0.2472  0.0000  1
  Ni  Ni2  2  0.0000  0.0000  0.5000  1
  Se  Se3  8  0.1194  0.2329  0.3540  1
  Se  Se4  4  0.1183  0.0000  0.8695  1
  Se  Se5  4  0.1287  0.5000  0.9079  1
]