data_Zr2BiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   4.19
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   96.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BiAu
_chemical_formula_sum   'Zr2 Bi1 Au1'
_cell_volume   89.06
_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  0.03  0.09  0.99  1.0
  Zr  Zr3  1  0.52  0.09  0.5  1.0
  Bi  Bi1  1  0.64  0.0  0.24  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Zr2BiAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.19
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   96.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BiAu
_chemical_formula_sum   'Zr2 Bi1 Au1'
_cell_volume   89.06
_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  0.03  0.09  0.99  1.0
  Zr  Zr1  1  0.52  0.09  0.5  1.0
  Bi  Bi2  1  0.64  0.0  0.24  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0

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