data_FeSi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   29.22
_cell_angle_beta   29.22
_cell_angle_gamma   29.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSi2B
_chemical_formula_sum   'Fe1 Si2 B1'
_cell_volume   45.56
_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  Fe1  1  0.0  0.0  0.95  1.0
  Si  Si2  1  0.0  0.0  0.1  1.0
  Si  Si3  1  0.0  0.0  0.35  1.0
  B  B0  1  0.0  0.0  0.66  1.0

data_FeSi2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.24
_cell_length_b   3.03
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   106.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeSi2B
_chemical_formula_sum   'Fe2 Si4 B2'
_cell_volume   91.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.05  1.0
  Si  Si1  2  0.0  0.0  0.65  1.0
  Si  Si2  2  0.0  0.0  0.9  1.0
  B  B3  2  0.0  0.0  0.34  1.0

Fe Si Si B