data_NaZrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   132.64
_cell_angle_beta   132.64
_cell_angle_gamma   69.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrAu2
_chemical_formula_sum   'Na1 Zr1 Au2'
_cell_volume   77.59
_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
  Na  Na2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.12  0.0  0.17  1.0
  Au  Au0  1  0.0  0.0  0.33  1.0
  Au  Au1  1  0.0  0.12  0.17  1.0

data_NaZrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   5.27
_cell_angle_alpha   113.68
_cell_angle_beta   113.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrAu2
_chemical_formula_sum   'Na1 Zr1 Au2'
_cell_volume   77.59
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.83  0.0  0.95  1.0
  Au  Au2  1  0.67  0.0  0.67  1.0
  Au  Au3  1  0.95  0.12  0.95  1.0

Na Zr Au Au
Na Zr Au Au 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 