data_[Ni4Ag4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [6.6466]
_cell_length_b [12.3531]
_cell_length_c [5.1577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [NiAgSe3]
_chemical_formula_sum '[Ni4 Ag4 Se12]'
_cell_volume [423.4758]
_cell_formula_units_Z [4]
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
[
  Ni  Ni0  4  0.0000  0.0173  0.2500  1.0
  Ag  Ag1  4  0.0000  0.3379  0.2500  1.0
  Se  Se2  8  0.1084  0.1580  0.9503  1.0
  Se  Se3  4  0.1948  0.5000  0.0000  1.0
]