data_[Fe36Ge9As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Ge  2.0100  1.2500  0.7700
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [6.8461]
_cell_length_b [6.8461]
_cell_length_c [16.0179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Fe12Ge3As2]
_chemical_formula_sum '[Fe36 Ge9 As6]'
_cell_volume [650.1639]
_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
[
  Fe  Fe0  18  0.0231  0.7477  0.2514  1.0
  Fe  Fe1  9  0.0000  0.2397  0.0000  1.0
  Fe  Fe2  6  0.0000  0.0000  0.1149  1.0
  Fe  Fe3  3  0.0000  0.0000  0.5000  1.0
  Ge  Ge4  9  0.0000  0.3472  0.5000  1.0
  As  As5  6  0.0000  0.0000  0.6455  1.0
]