data_Zr2AsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   38.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AsAu
_chemical_formula_sum   'Zr2 As1 Au1'
_cell_volume   80.55
_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  1.0  0.0  0.26  1.0
  Zr  Zr3  1  0.0  0.0  0.7  1.0
  As  As0  1  0.0  0.0  0.93  1.0
  Au  Au1  1  1.0  0.0  0.13  1.0

data_Zr2AsAu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.78
_cell_length_b   3.99
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   109.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zr2AsAu
_chemical_formula_sum   'Zr2 As1 Au1'
_cell_volume   80.55
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.3  0.0  0.3  1.0
  Zr  Zr1  1  0.74  0.0  0.74  1.0
  As  As2  1  0.07  0.0  0.07  1.0
  Au  Au3  1  0.87  0.0  0.87  1.0

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