data_[Fe2Re4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Re  1.9000  1.3500  0.7125
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [5.4196]
_cell_length_b [5.4196]
_cell_length_c [3.4517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Fe(ReB)2]
_chemical_formula_sum '[Fe2 Re4 B4]'
_cell_volume [101.3864]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Re  Re1  4  0.1774  0.3226  0.5000  1.0
  B  B2  4  0.1206  0.6206  0.0000  1.0
]