data_TaMnAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   2.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnAl2
_chemical_formula_sum   'Ta1 Mn1 Al2'
_cell_volume   62.56
_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  0.0  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.38  0.97  0.39  1.0
  Al  Al1  1  0.38  0.03  0.39  1.0

data_TaMnAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   111.61
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnAl2
_chemical_formula_sum   'Ta1 Mn1 Al2'
_cell_volume   62.56
_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  0.76  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.39  0.38  0.03  1.0
  Al  Al3  1  0.39  0.38  0.97  1.0

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