data_YFe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   41.67
_cell_angle_beta   41.67
_cell_angle_gamma   41.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFe2Si
_chemical_formula_sum   'Y1 Fe2 Si1'
_cell_volume   64.88
_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
  Y  Y3  1  0.0  0.0  0.46  1.0
  Fe  Fe0  1  0.0  0.0  0.62  1.0
  Fe  Fe1  1  0.0  0.0  0.3  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_YFe2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.72
_cell_length_b   3.88
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   114.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YFe2Si
_chemical_formula_sum   'Y2 Fe4 Si2'
_cell_volume   129.76
_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
  Y  Y0  2  0.0  0.0  0.46  1.0
  Fe  Fe1  2  0.0  0.0  0.3  1.0
  Fe  Fe2  2  0.0  0.0  0.62  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

Y Fe Fe Si
Y Fe Fe Si 0 2 o o o 0 1 o o o 2 3 o o o 