data_CuAuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95
_cell_length_b   6.8
_cell_length_c   2.87
_cell_angle_alpha   80.96
_cell_angle_beta   75.0
_cell_angle_gamma   24.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAuSe
_chemical_formula_sum   'Cu1 Au1 Se1'
_cell_volume   52.28
_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  0.75  0.27  0.8  1.0
  Au  Au0  1  0.75  0.27  0.28  1.0
  Se  Se2  1  0.75  0.27  0.06  1.0

data_CuAuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.5
_cell_length_b   13.14
_cell_length_c   2.87
_cell_angle_alpha   90.0
_cell_angle_beta   127.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuAuSe
_chemical_formula_sum   'Cu2 Au2 Se2'
_cell_volume   104.57
_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  0.25  0.5  0.55  1.0
  Au  Au1  2  0.25  0.5  0.03  1.0
  Se  Se2  2  0.25  0.5  0.81  1.0

Cu Au Se