data_[Cu2Ag6Se6]
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 [Pm]
_cell_length_a [6.9188]
_cell_length_b [19.3402]
_cell_length_c [8.0566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Cu(AgSe)3]
_chemical_formula_sum '[Cu2 Ag6 Se6]'
_cell_volume [989.7929]
_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  1  0.2738  0.5000  0.3903  1
  Cu  Cu1  1  0.7244  0.5000  0.7312  1
  Ag  Ag2  2  0.2962  0.4248  0.9594  1
  Ag  Ag3  2  0.6159  0.4063  0.4414  1
  Ag  Ag4  1  0.9526  0.5000  0.5095  1
  Ag  Ag5  1  0.9669  0.5000  0.0706  1
  Se  Se6  2  0.2276  0.3878  0.2442  1
  Se  Se7  2  0.8979  0.3906  0.7655  1
  Se  Se8  1  0.3645  0.5000  0.7130  1
  Se  Se9  1  0.6427  0.5000  0.1631  1
]