data_Zr2InAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   136.31
_cell_angle_beta   136.31
_cell_angle_gamma   63.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2InAu
_chemical_formula_sum   'Zr2 In1 Au1'
_cell_volume   84.77
_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  0.1  0.4  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  In  In1  1  0.0  0.0  0.8  1.0
  Au  Au0  1  0.1  0.0  0.4  1.0

data_Zr2InAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   5.65
_cell_angle_alpha   111.84
_cell_angle_beta   111.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2InAu
_chemical_formula_sum   'Zr2 In1 Au1'
_cell_volume   84.77
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.7  0.1  0.7  1.0
  In  In2  1  0.2  0.0  0.2  1.0
  Au  Au3  1  0.6  0.0  0.7  1.0

Zr Zr In Au
Zr Zr In Au 0 3 o o o 1 2 o o - 