data_YAl2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   42.97
_cell_angle_beta   42.97
_cell_angle_gamma   42.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAl2Fe
_chemical_formula_sum   'Y1 Al2 Fe1'
_cell_volume   75.23
_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  0.66  1.0
  Al  Al0  1  0.0  0.0  0.8  1.0
  Al  Al1  1  0.0  0.0  0.51  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

data_YAl2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.15
_cell_length_b   4.13
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   115.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YAl2Fe
_chemical_formula_sum   'Y2 Al4 Fe2'
_cell_volume   150.45
_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  0.66  1.0
  Al  Al1  2  0.0  0.0  0.51  1.0
  Al  Al2  2  0.0  0.0  0.8  1.0
  Fe  Fe3  2  0.0  0.0  0.0  1.0

Y Al Al Fe
Y Al Al Fe 0 2 o o o 0 1 o o o 1 3 o o + 