data_FeB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   15.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeB3
_chemical_formula_sum   'Fe6 B18'
_cell_volume   184.43
_cell_formula_units_Z   6
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  Fe18  1  0.0  0.0  0.76  1.0
  Fe  Fe19  1  0.0  0.0  0.28  1.0
  Fe  Fe20  1  0.88  0.09  0.47  1.0
  Fe  Fe21  1  0.88  0.09  0.08  1.0
  Fe  Fe22  1  0.0  0.17  0.95  1.0
  Fe  Fe23  1  0.0  0.17  0.56  1.0
  B  B0  1  0.88  0.01  0.76  1.0
  B  B1  1  0.81  0.62  0.76  1.0
  B  B2  1  0.95  0.62  0.76  1.0
  B  B3  1  0.0  0.25  0.28  1.0
  B  B4  1  0.07  0.64  0.28  1.0
  B  B5  1  0.93  0.64  0.28  1.0
  B  B6  1  0.88  0.16  0.08  1.0
  B  B7  1  0.95  0.55  0.08  1.0
  B  B8  1  0.81  0.55  0.08  1.0
  B  B9  1  0.88  0.16  0.44  1.0
  B  B10  1  0.95  0.55  0.44  1.0
  B  B11  1  0.81  0.55  0.44  1.0
  B  B12  1  0.0  0.1  0.95  1.0
  B  B13  1  0.93  0.71  0.95  1.0
  B  B14  1  0.07  0.71  0.95  1.0
  B  B15  1  0.0  0.1  0.6  1.0
  B  B16  1  0.93  0.71  0.6  1.0
  B  B17  1  0.07  0.71  0.6  1.0

data_FeB3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   15.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeB3
_chemical_formula_sum   'Fe6 B18'
_cell_volume   184.43
_cell_formula_units_Z   6
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  -0.0  0.17  0.56  1.0
  Fe  Fe1  1  -0.0  0.17  0.95  1.0
  Fe  Fe2  1  0.0  0.0  0.28  1.0
  Fe  Fe3  1  0.0  0.0  0.76  1.0
  Fe  Fe4  1  0.88  0.09  0.08  1.0
  Fe  Fe5  1  0.88  0.09  0.47  1.0
  B  B6  1  -0.0  0.25  0.28  1.0
  B  B7  1  -0.0  0.1  0.6  1.0
  B  B8  1  -0.0  0.1  0.95  1.0
  B  B9  1  0.07  0.71  0.6  1.0
  B  B10  1  0.07  0.71  0.95  1.0
  B  B11  1  0.07  0.64  0.28  1.0
  B  B12  1  0.81  0.62  0.76  1.0
  B  B13  1  0.81  0.55  0.08  1.0
  B  B14  1  0.81  0.55  0.44  1.0
  B  B15  1  0.88  0.01  0.76  1.0
  B  B16  1  0.88  0.16  0.08  1.0
  B  B17  1  0.88  0.16  0.44  1.0
  B  B18  1  0.93  0.64  0.28  1.0
  B  B19  1  0.93  0.71  0.6  1.0
  B  B20  1  0.93  0.71  0.95  1.0
  B  B21  1  0.95  0.55  0.08  1.0
  B  B22  1  0.95  0.55  0.44  1.0
  B  B23  1  0.95  0.62  0.76  1.0

Fe Fe Fe Fe Fe Fe B B B B B B B B B B B B B B B B B B