data_Te2WAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2WAu
_chemical_formula_sum   'Te2 W1 Au1'
_cell_volume   96.25
_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
  Te  Te1  1  0.0  0.0  0.89  1.0
  Te  Te2  1  0.77  0.77  0.56  1.0
  W  W3  1  0.0  0.0  0.08  1.0
  Au  Au0  1  0.77  0.77  0.61  1.0

data_Te2WAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Te2WAu
_chemical_formula_sum   'Te4 W2 Au2'
_cell_volume   192.49
_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
  Te  Te0  2  0.0  0.0  0.89  1.0
  Te  Te1  2  0.27  0.5  0.56  1.0
  W  W2  2  0.0  0.0  0.08  1.0
  Au  Au3  2  0.27  0.5  0.61  1.0

Te Te W Au
Te Te W Au 0 2 o o + 1 3 o o o 