data_NaAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   3.71
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   103.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAuSe2
_chemical_formula_sum   'Na1 Au1 Se2'
_cell_volume   105.4
_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  0.0  0.0  1.0
  Au  Au0  1  0.43  0.0  0.24  1.0
  Se  Se2  1  0.04  0.85  0.63  1.0
  Se  Se3  1  0.82  0.85  0.84  1.0

data_NaAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   4.39
_cell_length_c   6.65
_cell_angle_alpha   103.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAuSe2
_chemical_formula_sum   'Na1 Au1 Se2'
_cell_volume   105.4
_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
  Au  Au1  1  0.0  0.57  0.76  1.0
  Se  Se2  1  0.15  0.18  0.16  1.0
  Se  Se3  1  0.15  0.96  0.37  1.0

Na Au Se Se
Na Au Se Se 0 3 - - - 0 1 o o o 2 3 - o o 