data_TaAl2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   139.21
_cell_angle_beta   129.59
_cell_angle_gamma   66.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2Mo
_chemical_formula_sum   'Ta1 Al2 Mo1'
_cell_volume   64.41
_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  0.76  0.0  0.15  1.0
  Al  Al0  1  0.0  0.0  0.44  1.0
  Al  Al1  1  0.0  0.16  0.11  1.0
  Mo  Mo2  1  0.0  0.0  0.22  1.0

data_TaAl2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   4.31
_cell_length_c   5.07
_cell_angle_alpha   115.21
_cell_angle_beta   110.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2Mo
_chemical_formula_sum   'Ta1 Al2 Mo1'
_cell_volume   64.41
_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  0.15  0.39  1.0
  Al  Al1  1  0.0  0.44  0.44  1.0
  Al  Al2  1  0.84  0.95  0.95  1.0
  Mo  Mo3  1  0.0  0.22  0.22  1.0

Ta Al Al Mo
Ta Al Al Mo 0 3 + o o 0 1 + o o 1 3 o o o 2 3 o o o 