data_TaCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.44
_cell_length_c   9.08
_cell_angle_alpha   72.84
_cell_angle_beta   87.45
_cell_angle_gamma   80.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCr
_chemical_formula_sum   'Ta8 Cr8'
_cell_volume   240.1
_cell_formula_units_Z   8
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  Ta8  1  0.02  0.64  0.31  1.0
  Ta  Ta9  1  0.48  0.34  0.18  1.0
  Ta  Ta10  1  0.99  0.68  0.5  1.0
  Ta  Ta11  1  0.45  0.38  0.37  1.0
  Ta  Ta12  1  0.59  0.31  0.5  1.0
  Ta  Ta13  1  0.28  0.31  0.45  1.0
  Ta  Ta14  1  0.88  0.71  0.17  1.0
  Ta  Ta15  1  0.18  0.71  0.22  1.0
  Cr  Cr0  1  0.78  0.08  0.35  1.0
  Cr  Cr1  1  0.68  0.94  0.33  1.0
  Cr  Cr2  1  0.56  0.35  0.4  1.0
  Cr  Cr3  1  0.77  0.02  0.55  1.0
  Cr  Cr4  1  0.12  0.71  0.3  1.0
  Cr  Cr5  1  0.91  0.67  0.28  1.0
  Cr  Cr6  1  0.35  0.31  0.37  1.0
  Cr  Cr7  1  0.7  0.99  0.12  1.0

data_TaCr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.15
_cell_length_b   5.44
_cell_length_c   9.08
_cell_angle_alpha   72.84
_cell_angle_beta   87.45
_cell_angle_gamma   80.41
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaCr
_chemical_formula_sum   'Ta8 Cr8'
_cell_volume   240.1
_cell_formula_units_Z   8
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  0.05  0.3  0.11  1.0
  Ta  Ta1  2  0.21  0.37  0.03  1.0
  Ta  Ta2  2  0.25  0.33  0.84  1.0
  Ta  Ta3  2  0.36  0.3  0.17  1.0
  Cr  Cr4  2  0.11  0.3  0.04  1.0
  Cr  Cr5  2  0.32  0.34  0.06  1.0
  Cr  Cr6  2  0.45  0.93  0.99  1.0
  Cr  Cr7  2  0.47  0.99  0.78  1.0

Ta Ta Ta Ta Ta Ta Ta Ta Cr Cr Cr Cr Cr Cr Cr Cr