data_Zr2FeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   133.31
_cell_angle_beta   124.27
_cell_angle_gamma   75.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FeAu
_chemical_formula_sum   'Zr2 Fe1 Au1'
_cell_volume   73.08
_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  0.0  0.34  0.18  1.0
  Zr  Zr3  1  0.98  0.0  0.77  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.95  1.0

data_Zr2FeAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   4.67
_cell_length_c   5.0
_cell_angle_alpha   117.87
_cell_angle_beta   113.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FeAu
_chemical_formula_sum   'Zr2 Fe1 Au1'
_cell_volume   73.08
_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  0.21  0.23  0.21  1.0
  Zr  Zr1  1  0.82  0.16  0.16  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.05  0.05  0.05  1.0

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