data_Zn2FeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2FeAu
_chemical_formula_sum   'Zn2 Fe1 Au1'
_cell_volume   58.46
_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  Zn2  1  0.91  0.0  0.76  1.0
  Zn  Zn3  1  0.91  0.0  0.03  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.9  1.0

data_Zn2FeAu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zn2FeAu
_chemical_formula_sum   'Zn2 Fe1 Au1'
_cell_volume   58.48
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.91  0.0  0.03  1.0
  Zn  Zn1  1  0.91  0.0  0.76  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.0  0.9  1.0

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