data_Zr2ZnAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   130.93
_cell_angle_beta   130.93
_cell_angle_gamma   71.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ZnAu
_chemical_formula_sum   'Zr2 Zn1 Au1'
_cell_volume   76.82
_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  0.14  0.09  1.0
  Zr  Zr3  1  0.14  0.0  0.09  1.0
  Zn  Zn1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.18  1.0

data_Zr2ZnAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   125.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2ZnAu
_chemical_formula_sum   'Zr4 Zn2 Au2'
_cell_volume   153.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.48  0.43  0.05  1.0
  Zn  Zn1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.32  0.5  0.82  1.0

Zr Zr Zn Au