data_[Cu4Ag4Se4]
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 [Cm]
_cell_length_a [8.5268]
_cell_length_b [4.2898]
_cell_length_c [6.9614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4998]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuAgSe]
_chemical_formula_sum '[Cu4 Ag4 Se4]'
_cell_volume [253.4668]
_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  2  0.0123  0.0000  0.7825  1.0
  Cu  Cu1  2  0.3080  0.0000  0.6990  1.0
  Ag  Ag2  2  0.2364  0.0000  0.1054  1.0
  Ag  Ag3  2  0.2977  0.5000  0.4364  1.0
  Se  Se4  2  0.0031  0.5000  0.9515  1.0
  Se  Se5  2  0.1116  0.0000  0.4412  1.0
]