data_Zr2ZnFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   4.26
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   103.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ZnFe
_chemical_formula_sum   'Zr2 Zn1 Fe1'
_cell_volume   70.92
_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  Zr2  1  0.1  0.0  0.71  1.0
  Zr  Zr3  1  0.06  0.13  0.72  1.0
  Zn  Zn1  1  0.44  0.13  0.97  1.0
  Fe  Fe0  1  0.44  0.0  0.34  1.0

data_Zr2ZnFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.26
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   103.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ZnFe
_chemical_formula_sum   'Zr2 Zn1 Fe1'
_cell_volume   70.92
_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  0.06  0.13  0.72  1.0
  Zr  Zr1  1  0.1  0.0  0.71  1.0
  Zn  Zn2  1  0.44  0.13  0.97  1.0
  Fe  Fe3  1  0.44  0.0  0.34  1.0

Zr Zr Zn Fe
Zr Zr Zn Fe 0 1 o o o 0 2 o o o 0 3 o o o 0 3 - o o 1 2 o o o 1 3 o o o 1 3 - o o 2 3 o o + 