data_Zr2AsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   126.26
_cell_angle_beta   126.26
_cell_angle_gamma   79.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AsAu
_chemical_formula_sum   'Zr2 As1 Au1'
_cell_volume   78.42
_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  0.26  0.92  1.0
  Zr  Zr3  1  0.26  0.0  0.92  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.84  1.0

data_Zr2AsAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   129.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2AsAu
_chemical_formula_sum   'Zr4 As2 Au2'
_cell_volume   156.84
_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
  Zr  Zr0  4  0.21  0.13  0.34  1.0
  As  As1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.16  0.0  0.16  1.0

Zr Zr As Au