data_Hf2TaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   3.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   129.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaC
_chemical_formula_sum   'Hf2 Ta1 C1'
_cell_volume   69.0
_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
  Hf  Hf1  1  0.26  0.72  0.59  1.0
  Hf  Hf2  1  0.26  0.28  0.59  1.0
  Ta  Ta3  1  0.26  0.0  0.0  1.0
  C  C0  1  0.0  0.0  0.0  1.0

data_Hf2TaC
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.52
_cell_length_c   5.3
_cell_angle_alpha   115.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaC
_chemical_formula_sum   'Hf2 Ta1 C1'
_cell_volume   69.0
_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
  Hf  Hf0  1  0.59  0.28  0.54  1.0
  Hf  Hf1  1  0.59  0.72  0.98  1.0
  Ta  Ta2  1  0.0  0.0  0.26  1.0
  C  C3  1  0.0  0.0  0.0  1.0

Hf Hf Ta C
Hf Hf Ta C 0 2 o + o 0 2 o + + 0 1 o o o 1 3 o o + 1 2 o o + 2 3 o o o 