data_TaC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   6.19
_cell_angle_alpha   108.05
_cell_angle_beta   108.05
_cell_angle_gamma   48.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaC2
_chemical_formula_sum   'Ta2 C4'
_cell_volume   62.93
_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  0.87  0.0  0.17  1.0
  Ta  Ta5  1  0.95  0.0  0.65  1.0
  C  C0  1  0.9  0.0  0.32  1.0
  C  C1  1  0.33  0.0  0.53  1.0
  C  C2  1  0.49  0.0  0.29  1.0
  C  C3  1  0.92  0.0  0.5  1.0

data_TaC2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.12
_cell_length_b   3.8
_cell_length_c   6.18
_cell_angle_alpha   72.29
_cell_angle_beta   75.37
_cell_angle_gamma   65.73
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaC2
_chemical_formula_sum   'Ta2 C4'
_cell_volume   62.93
_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  0.0  0.2  0.76  1.0
  C  C1  2  0.0  0.08  0.91  1.0
  C  C2  2  0.0  0.3  0.12  1.0

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