data_TaPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   5.6
_cell_length_c   9.39
_cell_angle_alpha   90.0
_cell_angle_beta   100.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPt3
_chemical_formula_sum   'Ta4 Pt12'
_cell_volume   254.8
_cell_formula_units_Z   4
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  Ta12  1  0.41  0.4  0.48  1.0
  Ta  Ta13  1  0.79  0.2  0.74  1.0
  Ta  Ta14  1  0.37  0.4  0.05  1.0
  Ta  Ta15  1  0.83  0.2  0.17  1.0
  Pt  Pt0  1  0.85  0.4  0.76  1.0
  Pt  Pt1  1  0.35  0.2  0.47  1.0
  Pt  Pt2  1  0.8  0.4  0.18  1.0
  Pt  Pt3  1  0.4  0.2  0.04  1.0
  Pt  Pt4  1  0.95  0.01  0.45  1.0
  Pt  Pt5  1  0.26  0.81  0.77  1.0
  Pt  Pt6  1  0.26  0.6  0.77  1.0
  Pt  Pt7  1  0.95  0.79  0.45  1.0
  Pt  Pt8  1  0.28  0.01  0.13  1.0
  Pt  Pt9  1  0.92  0.81  0.09  1.0
  Pt  Pt10  1  0.92  0.6  0.09  1.0
  Pt  Pt11  1  0.28  0.79  0.13  1.0

data_TaPt3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.93
_cell_length_b   5.6
_cell_length_c   9.39
_cell_angle_alpha   90.0
_cell_angle_beta   100.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaPt3
_chemical_formula_sum   'Ta4 Pt12'
_cell_volume   254.8
_cell_formula_units_Z   4
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  0.27  0.1  0.94  1.0
  Ta  Ta1  2  0.31  0.1  0.37  1.0
  Pt  Pt2  2  0.16  0.29  0.66  1.0
  Pt  Pt3  2  0.16  0.51  0.66  1.0
  Pt  Pt4  2  0.18  0.49  0.02  1.0
  Pt  Pt5  2  0.18  0.71  0.02  1.0
  Pt  Pt6  2  0.25  0.9  0.35  1.0
  Pt  Pt7  2  0.3  0.9  0.93  1.0

Ta Ta Ta Ta Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt
Ta Ta Ta Ta Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt 0 5 o o o 1 4 o o o 2 7 o o o 3 6 o o o 8 11 o - o 9 10 o o o 12 15 o - o 13 14 o o o 