data_AgAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   7.34
_cell_angle_alpha   150.57
_cell_angle_beta   150.57
_cell_angle_gamma   42.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgAuSe2
_chemical_formula_sum   'Ag1 Au1 Se2'
_cell_volume   95.22
_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
  Ag  Ag0  1  0.0  0.0  0.85  1.0
  Au  Au1  1  0.0  0.86  0.42  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.86  0.0  0.42  1.0

data_AgAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   7.34
_cell_angle_alpha   104.72
_cell_angle_beta   104.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgAuSe2
_chemical_formula_sum   'Ag1 Au1 Se2'
_cell_volume   95.22
_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
  Ag  Ag0  1  0.15  0.0  0.15  1.0
  Au  Au1  1  0.44  0.86  0.44  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.58  0.0  0.44  1.0

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