data_CuAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAuSe2
_chemical_formula_sum   'Cu1 Au1 Se2'
_cell_volume   79.56
_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
  Cu  Cu1  1  0.0  0.0  0.34  1.0
  Au  Au0  1  0.42  0.42  0.41  1.0
  Se  Se2  1  0.42  0.42  0.15  1.0
  Se  Se3  1  0.0  0.0  0.94  1.0

data_CuAuSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuAuSe2
_chemical_formula_sum   'Cu2 Au2 Se4'
_cell_volume   159.12
_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
  Cu  Cu0  2  0.0  0.0  0.34  1.0
  Au  Au1  2  0.42  0.0  0.41  1.0
  Se  Se2  2  0.0  0.0  0.94  1.0
  Se  Se3  2  0.42  0.0  0.15  1.0

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