data_ZrAl2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   4.33
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   98.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Fe
_chemical_formula_sum   'Zr1 Al2 Fe1'
_cell_volume   61.86
_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
  Zr  Zr3  1  0.14  0.16  0.83  1.0
  Al  Al0  1  0.73  0.0  0.02  1.0
  Al  Al1  1  0.89  0.16  0.32  1.0
  Fe  Fe2  1  0.99  0.0  0.56  1.0

data_ZrAl2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.33
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   98.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Fe
_chemical_formula_sum   'Zr1 Al2 Fe1'
_cell_volume   61.86
_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
  Zr  Zr0  1  0.14  0.16  0.83  1.0
  Al  Al1  1  0.73  0.0  0.02  1.0
  Al  Al2  1  0.89  0.16  0.32  1.0
  Fe  Fe3  1  0.99  0.0  0.56  1.0

Zr Al Al Fe