data_[Fe1Sn1B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Sn  1.9600  1.4500  0.8300
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [2.9986]
_cell_length_b [2.9986]
_cell_length_c [8.2348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [FeSnB4]
_chemical_formula_sum '[Fe1 Sn1 B4]'
_cell_volume [64.1226]
_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  0.0000  0.0000  0.0000  1
  Sn  Sn1  1  0.0000  0.0000  0.5000  1
  B  B2  4  0.3333  0.6667  0.1801  1
]