data_ZrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   3.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe
_chemical_formula_sum   'Zr1 Fe1'
_cell_volume   31.36
_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  Zr1  1  0.09  0.0  0.61  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_ZrFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   3.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe
_chemical_formula_sum   'Zr1 Fe1'
_cell_volume   31.36
_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  0.09  0.0  0.61  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0

Zr Fe
Zr Fe 0 1 o o + 