data_NaAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   145.74
_cell_angle_beta   133.27
_cell_angle_gamma   59.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAuSe2
_chemical_formula_sum   'Na1 Au1 Se2'
_cell_volume   111.81
_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  0.0  0.0  0.66  1.0
  Se  Se2  1  0.0  0.58  0.65  1.0
  Se  Se3  1  0.92  0.0  0.0  1.0

data_NaAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   5.16
_cell_length_c   6.5
_cell_angle_alpha   113.37
_cell_angle_beta   107.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAuSe2
_chemical_formula_sum   'Na1 Au1 Se2'
_cell_volume   111.81
_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  0.66  0.66  1.0
  Se  Se2  1  0.0  0.0  0.09  1.0
  Se  Se3  1  0.42  0.07  0.07  1.0

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