data_TaTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   6.35
_cell_angle_alpha   108.95
_cell_angle_beta   108.95
_cell_angle_gamma   34.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTc2
_chemical_formula_sum   'Ta2 Tc4'
_cell_volume   94.62
_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  0.39  0.0  0.52  1.0
  Ta  Ta1  1  0.5  0.0  0.45  1.0
  Tc  Tc2  1  0.44  0.0  0.47  1.0
  Tc  Tc3  1  0.45  0.0  0.5  1.0
  Tc  Tc4  1  0.48  0.0  0.54  1.0
  Tc  Tc5  1  0.41  0.0  0.42  1.0

data_TaTc2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.16
_cell_length_b   5.27
_cell_length_c   6.35
_cell_angle_alpha   108.95
_cell_angle_beta   90.0
_cell_angle_gamma   107.44
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaTc2
_chemical_formula_sum   'Ta2 Tc4'
_cell_volume   94.62
_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  0.44  0.54  1.0
  Tc  Tc1  2  0.0  0.46  0.44  1.0
  Tc  Tc2  2  0.0  0.49  0.49  1.0

Ta Ta Tc Tc Tc Tc
Ta Ta Tc Tc Tc Tc 0 4 o o o 0 3 o o o 0 2 o o o 1 5 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 5 o o o 3 4 o o o 