data_Ta3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   18.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Mo
_chemical_formula_sum   'Ta6 Mo2'
_cell_volume   140.54
_cell_formula_units_Z   2
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  Ta2  1  0.63  0.82  0.19  1.0
  Ta  Ta3  1  0.63  0.18  0.12  1.0
  Ta  Ta4  1  0.63  0.18  0.71  1.0
  Ta  Ta5  1  0.63  0.82  0.34  1.0
  Ta  Ta6  1  0.63  0.18  0.97  1.0
  Ta  Ta7  1  0.63  0.82  0.6  1.0
  Mo  Mo0  1  0.63  0.18  0.4  1.0
  Mo  Mo1  1  0.63  0.82  0.91  1.0

data_Ta3Mo
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   18.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.92
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ta3Mo
_chemical_formula_sum   'Ta6 Mo2'
_cell_volume   140.54
_cell_formula_units_Z   2
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
  Ta  Ta0  2  0.5  0.18  0.55  1.0
  Ta  Ta1  2  0.5  0.18  0.81  1.0
  Ta  Ta2  2  0.5  0.18  0.97  1.0
  Mo  Mo3  2  0.5  0.18  0.24  1.0

Ta Ta Ta Ta Ta Ta Mo Mo
Ta Ta Ta Ta Ta Ta Mo Mo 0 1 o + o 2 5 o o o 2 5 o - o 2 2 o + o 2 2 + o o 3 6 o + o 4 7 o - o 5 5 o + o 5 5 + o o 