data_Na2ZrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   141.79
_cell_angle_beta   141.79
_cell_angle_gamma   55.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrAu
_chemical_formula_sum   'Na2 Zr1 Au1'
_cell_volume   92.61
_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  Na1  1  0.0  0.04  0.77  1.0
  Na  Na2  1  0.04  0.0  0.77  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.54  1.0

data_Na2ZrAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   117.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2ZrAu
_chemical_formula_sum   'Na4 Zr2 Au2'
_cell_volume   185.22
_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
  Na  Na0  4  0.02  0.02  0.28  1.0
  Zr  Zr1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.0  0.0  0.46  1.0

Na Na Zr Au