data_[Cu4Ag12Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6630]
_cell_length_b [12.1825]
_cell_length_c [6.7448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2455]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu(AgSe)3]
_chemical_formula_sum '[Cu4 Ag12 Se12]'
_cell_volume [601.3536]
_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
[
  Cu  Cu0  4  0.1615  0.0000  0.1267  1
  Ag  Ag1  4  0.0000  0.1687  0.5000  1
  Ag  Ag2  4  0.0000  0.2971  0.0000  1
  Ag  Ag3  4  0.0365  0.5000  0.2769  1
  Se  Se4  8  0.1924  0.3240  0.7476  1
  Se  Se5  4  0.1264  0.0000  0.7525  1
]