data_Ta2AlC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   15.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AlC
_chemical_formula_sum   'Ta4 Al2 C2'
_cell_volume   129.75
_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  Ta4  1  0.0  0.78  0.25  1.0
  Ta  Ta5  1  0.0  0.78  0.63  1.0
  Ta  Ta6  1  0.54  0.89  0.13  1.0
  Ta  Ta7  1  0.54  0.89  0.51  1.0
  Al  Al0  1  0.0  0.78  0.94  1.0
  Al  Al1  1  0.54  0.89  0.82  1.0
  C  C2  1  0.0  0.0  0.0  1.0
  C  C3  1  0.0  0.0  0.88  1.0

data_Ta2AlC
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   15.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AlC
_chemical_formula_sum   'Ta4 Al2 C2'
_cell_volume   129.75
_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  Ta0  1  0.0  0.78  0.25  1.0
  Ta  Ta1  1  0.0  0.78  0.63  1.0
  Ta  Ta2  1  0.54  0.89  0.13  1.0
  Ta  Ta3  1  0.54  0.89  0.51  1.0
  Al  Al4  1  0.0  0.78  0.94  1.0
  Al  Al5  1  0.54  0.89  0.82  1.0
  C  C6  1  0.0  0.0  0.0  1.0
  C  C7  1  0.0  0.0  0.88  1.0

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