data_[Nb2Ge1Au2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ge  2.0100  1.2500  0.7700
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4720]
_cell_length_b [3.4720]
_cell_length_c [19.0918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Nb2Ge(AuSe2)2]
_chemical_formula_sum '[Nb2 Ge1 Au2 Se4]'
_cell_volume [199.3186]
_cell_formula_units_Z [1]
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
[
  Nb  Nb0  1  0.0000  0.0000  0.9996  1.0
  Nb  Nb1  1  0.6667  0.3333  0.3587  1.0
  Ge  Ge2  1  0.0000  0.0000  0.6810  1.0
  Au  Au3  1  0.6667  0.3333  0.5904  1.0
  Au  Au4  1  0.6667  0.3333  0.7748  1.0
  Se  Se5  1  0.0000  0.0000  0.2705  1.0
  Se  Se6  1  0.0000  0.0000  0.4481  1.0
  Se  Se7  1  0.6667  0.3333  0.0878  1.0
  Se  Se8  1  0.6667  0.3333  0.9119  1.0
]