data_[Fe1Ru2Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Ru  2.2000  1.3000  0.6610
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.9752]
_cell_length_b [2.9394]
_cell_length_c [7.5602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [FeRu2Br]
_chemical_formula_sum '[Fe1 Ru2 Br1]'
_cell_volume [66.1072]
_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
[
  Fe  Fe0  1  0.4750  0.5000  0.2143  1
  Ru  Ru1  1  0.0268  0.0000  0.9972  1
  Ru  Ru2  1  0.5036  0.5000  0.7896  1
  Br  Br3  1  0.4946  0.0000  0.4989  1
]