data_TaMo2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMo2Au
_chemical_formula_sum   'Ta1 Mo2 Au1'
_cell_volume   67.43
_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
  Ta  Ta3  1  0.0  0.0  0.61  1.0
  Mo  Mo1  1  0.0  0.0  0.01  1.0
  Mo  Mo2  1  0.65  0.0  0.86  1.0
  Au  Au0  1  0.65  0.0  0.26  1.0

data_TaMo2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMo2Au
_chemical_formula_sum   'Ta1 Mo2 Au1'
_cell_volume   67.43
_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
  Ta  Ta0  1  0.0  0.0  0.61  1.0
  Mo  Mo1  1  0.0  0.0  0.01  1.0
  Mo  Mo2  1  0.65  0.0  0.86  1.0
  Au  Au3  1  0.65  0.0  0.26  1.0

Ta Mo Mo Au
Ta Mo Mo Au 0 0 o + o 0 0 + o o 0 2 - o o 0 2 o o o 1 2 - o - 1 3 o o o 1 3 - o o 3 3 o + o 3 3 + o o 