data_BaPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43
_cell_length_b   4.67
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPt
_chemical_formula_sum   'Ba4 Pt4'
_cell_volume   244.92
_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
  Ba  Ba0  1  0.53  0.17  0.76  1.0
  Ba  Ba1  1  0.69  0.5  0.88  1.0
  Ba  Ba2  1  0.74  0.17  0.35  1.0
  Ba  Ba3  1  0.9  0.5  0.47  1.0
  Pt  Pt4  1  0.3  0.17  0.87  1.0
  Pt  Pt5  1  0.92  0.5  0.75  1.0
  Pt  Pt6  1  0.51  0.17  0.47  1.0
  Pt  Pt7  1  0.13  0.5  0.36  1.0

data_BaPt
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.67
_cell_length_b   6.23
_cell_length_c   8.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaPt
_chemical_formula_sum   'Ba4 Pt4'
_cell_volume   244.92
_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
  Ba  Ba0  2  0.17  0.35  0.69  1.0
  Ba  Ba1  2  0.17  0.76  0.47  1.0
  Pt  Pt2  2  0.17  0.25  0.92  1.0
  Pt  Pt3  2  0.17  0.64  0.7  1.0

Ba Ba Ba Ba Pt Pt Pt Pt
Ba Ba Ba Ba Pt Pt Pt Pt 0 6 o o o 0 4 o o o 0 1 o o o 1 5 o o o 2 6 o o o 2 3 o o o 3 7 + o o 3 5 o o o 