data_CuTeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   3.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTeAu
_chemical_formula_sum   'Cu1 Te1 Au1'
_cell_volume   59.46
_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  0.01  1.0
  Te  Te2  1  0.0  0.76  0.01  1.0
  Au  Au0  1  0.39  0.38  0.0  1.0

data_CuTeAu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.78
_cell_length_b   3.01
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CuTeAu
_chemical_formula_sum   'Cu1 Te1 Au1'
_cell_volume   59.46
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Cu0  1  0.0  0.5  0.0  1.0
  Te  Te1  1  0.0  0.5  0.76  1.0
  Au  Au2  1  0.39  0.5  0.38  1.0

Cu Te Au
Cu Te Au 0 1 o - o 0 2 o o o 