data_TaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   3.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaC
_chemical_formula_sum   'Ta3 C3'
_cell_volume   72.29
_cell_formula_units_Z   3
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  0.0  0.0  0.0  1.0
  Ta  Ta4  1  0.6  0.5  0.55  1.0
  Ta  Ta5  1  0.0  0.0  0.55  1.0
  C  C0  1  0.7  0.25  0.0  1.0
  C  C1  1  0.3  0.25  0.0  1.0
  C  C2  1  0.6  0.0  0.0  1.0

data_TaC
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaC
_chemical_formula_sum   'Ta3 C3'
_cell_volume   72.29
_cell_formula_units_Z   3
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  0.0  0.0  1.0
  Ta  Ta1  1  0.55  0.0  0.0  1.0
  Ta  Ta2  1  0.55  0.6  0.5  1.0
  C  C3  1  0.0  0.6  0.0  1.0
  C  C4  1  0.0  0.3  0.25  1.0
  C  C5  1  0.0  0.7  0.25  1.0

Ta Ta Ta C C C
Ta Ta Ta C C C 0 2 o o - 0 2 o o o 0 4 o o o 1 4 o o o 1 4 o o + 1 3 o o o 1 3 o o + 1 2 + + o 3 5 o o o 