data_Fe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Si
_chemical_formula_sum   'Fe4 Si2'
_cell_volume   67.29
_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  0.0  0.43  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  1.0  0.15  0.22  1.0
  Fe  Fe3  1  0.0  0.31  0.65  1.0
  Si  Si4  1  1.0  0.15  0.65  1.0
  Si  Si5  1  0.0  0.31  0.22  1.0

data_Fe2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.0
_cell_length_b   6.92
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe2Si
_chemical_formula_sum   'Fe8 Si4'
_cell_volume   134.58
_cell_formula_units_Z   4
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  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.43  1.0
  Fe  Fe2  2  0.16  0.0  0.22  1.0
  Fe  Fe3  2  0.31  0.0  0.65  1.0
  Si  Si4  2  0.16  0.0  0.65  1.0
  Si  Si5  2  0.31  0.0  0.22  1.0

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