data_Ba2NiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   142.9
_cell_angle_beta   126.36
_cell_angle_gamma   67.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiAu
_chemical_formula_sum   'Ba2 Ni1 Au1'
_cell_volume   114.57
_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
  Ba  Ba1  1  0.0  0.8  0.59  1.0
  Ba  Ba2  1  0.97  0.0  0.59  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.18  1.0

data_Ba2NiAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   5.6
_cell_length_c   6.21
_cell_angle_alpha   116.82
_cell_angle_beta   108.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiAu
_chemical_formula_sum   'Ba2 Ni1 Au1'
_cell_volume   114.57
_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
  Ba  Ba0  1  0.39  0.41  0.39  1.0
  Ba  Ba1  1  0.41  0.21  0.21  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.82  0.82  0.82  1.0

Ba Ba Ni Au
Ba Ba Ni Au 0 1 - + o 2 3 o o o 