data_Zn3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   3.81
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Fe
_chemical_formula_sum   'Zn3 Fe1'
_cell_volume   54.36
_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
  Zn  Zn1  1  0.0  0.0  0.69  1.0
  Zn  Zn2  1  0.33  0.91  0.27  1.0
  Zn  Zn3  1  0.33  0.91  0.1  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Zn3Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   3.81
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Fe
_chemical_formula_sum   'Zn3 Fe1'
_cell_volume   54.36
_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
  Zn  Zn0  1  0.0  0.0  0.69  1.0
  Zn  Zn1  1  0.33  0.91  0.1  1.0
  Zn  Zn2  1  0.33  0.91  0.27  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

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