data_Y2ZrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   33.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ZrAu
_chemical_formula_sum   'Y2 Zr1 Au1'
_cell_volume   104.11
_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
  Y  Y1  1  0.0  0.0  0.35  1.0
  Y  Y2  1  0.37  0.0  0.46  1.0
  Zr  Zr3  1  0.0  0.0  0.64  1.0
  Au  Au0  1  0.37  0.0  0.27  1.0

data_Y2ZrAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.75
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   106.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ZrAu
_chemical_formula_sum   'Y2 Zr1 Au1'
_cell_volume   104.11
_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
  Y  Y0  1  0.54  0.37  0.54  1.0
  Y  Y1  1  0.65  0.0  0.65  1.0
  Zr  Zr2  1  0.36  0.0  0.36  1.0
  Au  Au3  1  0.73  0.37  0.73  1.0

Y Y Zr Au
Y Y Zr Au 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 