data_Fe3Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   3.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Si5
_chemical_formula_sum   'Fe3 Si5'
_cell_volume   90.73
_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  0.4  0.0  0.0  1.0
  Fe  Fe1  1  0.49  0.0  0.9  1.0
  Fe  Fe2  1  0.32  0.0  0.9  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Si  Si4  1  0.7  0.25  0.0  1.0
  Si  Si5  1  0.7  0.75  0.0  1.0
  Si  Si6  1  0.4  0.59  0.9  1.0
  Si  Si7  1  0.4  0.41  0.9  1.0

data_Fe3Si5
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.81
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Fe3Si5
_chemical_formula_sum   'Fe3 Si5'
_cell_volume   90.76
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.4  1.0
  Fe  Fe1  1  0.9  0.0  0.32  1.0
  Fe  Fe2  1  0.9  0.0  0.49  1.0
  Si  Si3  2  0.0  0.25  0.7  1.0
  Si  Si4  2  0.9  0.41  0.4  1.0
  Si  Si5  1  0.0  0.0  0.0  1.0

Fe Fe Fe Si Si Si Si Si
Fe Fe Fe Si Si Si Si Si 0 2 o o - 0 1 o o - 0 3 o o o 0 4 o o o 0 5 o - o 1 4 o o + 1 5 o - + 2 3 o o + 3 5 - - o 3 4 - o o 4 7 o o - 5 6 o o - 6 7 o o o 