data_[Fe3Au3Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.6969]
_cell_length_b [3.6969]
_cell_length_c [25.5470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [FeAuBr2]
_chemical_formula_sum '[Fe3 Au3 Br6]'
_cell_volume [302.3772]
_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  3  0.0000  0.0000  0.5081  1
  Au  Au1  3  0.0000  0.0000  0.2363  1
  Br  Br2  3  0.0000  0.0000  0.7844  1
  Br  Br3  3  0.0000  0.0000  0.9712  1
]