data_[Ge9Bi6Se18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0411]
_cell_length_b [4.0411]
_cell_length_c [63.0787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ge3(BiSe3)2]
_chemical_formula_sum '[Ge9 Bi6 Se18]'
_cell_volume [892.0978]
_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
[
  Ge  Ge0  3  0.0000  0.0000  0.4543  1.0
  Ge  Ge1  3  0.0000  0.0000  0.5435  1.0
  Ge  Ge2  3  0.0000  0.0000  0.7312  1.0
  Bi  Bi3  3  0.0000  0.0000  0.0028  1.0
  Bi  Bi4  3  0.0000  0.0000  0.2725  1.0
  Se  Se5  3  0.0000  0.0000  0.0849  1.0
  Se  Se6  3  0.0000  0.0000  0.1900  1.0
  Se  Se7  3  0.0000  0.0000  0.3628  1.0
  Se  Se8  3  0.0000  0.0000  0.6380  1.0
  Se  Se9  3  0.0000  0.0000  0.8076  1.0
  Se  Se10  3  0.0000  0.0000  0.9129  1.0
]