data_BaMo2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   5.09
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   100.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMo2Au
_chemical_formula_sum   'Ba1 Mo2 Au1'
_cell_volume   104.2
_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
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.99  0.55  0.18  1.0
  Mo  Mo3  1  0.25  0.55  0.83  1.0
  Au  Au0  1  0.12  0.0  0.01  1.0

data_BaMo2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   5.09
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   100.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMo2Au
_chemical_formula_sum   'Ba1 Mo2 Au1'
_cell_volume   104.2
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.25  0.55  0.83  1.0
  Mo  Mo2  1  0.99  0.55  0.18  1.0
  Au  Au3  1  0.12  0.0  0.01  1.0

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