data_Fe5Si2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   6.54
_cell_angle_alpha   96.53
_cell_angle_beta   96.53
_cell_angle_gamma   140.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5Si2B
_chemical_formula_sum   'Fe10 Si4 B2'
_cell_volume   167.06
_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  Fe2  1  0.62  0.81  0.2  1.0
  Fe  Fe3  1  0.54  0.73  0.2  1.0
  Fe  Fe4  1  0.73  0.46  0.2  1.0
  Fe  Fe5  1  0.54  0.97  0.0  1.0
  Fe  Fe6  1  0.0  0.35  0.1  1.0
  Fe  Fe7  1  0.35  0.0  0.1  1.0
  Fe  Fe8  1  0.62  0.9  0.0  1.0
  Fe  Fe9  1  0.81  0.38  0.2  1.0
  Fe  Fe10  1  0.73  0.54  0.0  1.0
  Fe  Fe11  1  0.81  0.62  0.0  1.0
  Si  Si12  1  0.46  0.89  0.0  1.0
  Si  Si13  1  0.54  0.89  0.2  1.0
  Si  Si14  1  0.81  0.46  0.0  1.0
  Si  Si15  1  0.89  0.46  0.2  1.0
  B  B0  1  0.0  0.0  0.31  1.0
  B  B1  1  0.0  0.0  0.1  1.0

data_Fe5Si2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   6.54
_cell_length_c   6.54
_cell_angle_alpha   83.47
_cell_angle_beta   70.29
_cell_angle_gamma   70.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5Si2B
_chemical_formula_sum   'Fe10 Si4 B2'
_cell_volume   167.06
_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  1  0.0  0.35  0.9  1.0
  Fe  Fe1  1  0.35  0.65  0.9  1.0
  Fe  Fe2  1  0.38  0.43  0.8  1.0
  Fe  Fe3  1  0.46  0.27  0.8  1.0
  Fe  Fe4  1  0.54  0.19  0.0  1.0
  Fe  Fe5  1  0.62  0.19  0.0  1.0
  Fe  Fe6  1  0.73  0.81  0.8  1.0
  Fe  Fe7  1  0.81  0.81  0.8  1.0
  Fe  Fe8  1  0.9  0.73  0.0  1.0
  Fe  Fe9  1  0.97  0.57  0.0  1.0
  Si  Si10  1  0.46  0.35  0.0  1.0
  Si  Si11  1  0.46  0.43  0.8  1.0
  Si  Si12  1  0.89  0.57  0.0  1.0
  Si  Si13  1  0.89  0.65  0.8  1.0
  B  B14  1  0.0  0.0  0.69  1.0
  B  B15  1  0.0  0.0  0.9  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si B B