data_Ba2ZrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   130.37
_cell_angle_beta   130.37
_cell_angle_gamma   72.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrAu
_chemical_formula_sum   'Ba2 Zr1 Au1'
_cell_volume   134.07
_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  0.6  0.49  1.0
  Ba  Ba2  1  0.6  0.0  0.49  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.98  1.0

data_Ba2ZrAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   126.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2ZrAu
_chemical_formula_sum   'Ba4 Zr2 Au2'
_cell_volume   268.14
_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
  Ba  Ba0  4  0.31  0.2  0.11  1.0
  Zr  Zr1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.02  0.0  0.02  1.0

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