data_[Ag36Bi3Se21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.4127]
_cell_length_b [12.4127]
_cell_length_c [10.1567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ag12BiSe7]
_chemical_formula_sum '[Ag36 Bi3 Se21]'
_cell_volume [1355.2469]
_cell_formula_units_Z [3]
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
[
  Ag  Ag0  18  0.0180  0.2440  0.2332  1
  Ag  Ag1  18  0.0790  0.2400  0.5668  1
  Bi  Bi2  3  0.0000  0.0000  0.0000  1
  Se  Se3  18  0.0016  0.1993  0.8291  1
  Se  Se4  3  0.0000  0.0000  0.5000  1
]