data_TiPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   112.53
_cell_angle_beta   112.53
_cell_angle_gamma   103.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPt2
_chemical_formula_sum   'Ti2 Pt4'
_cell_volume   101.17
_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
  Ti  Ti4  1  0.0  0.0  0.58  1.0
  Ti  Ti5  1  0.0  0.0  0.73  1.0
  Pt  Pt0  1  0.92  0.91  0.0  1.0
  Pt  Pt1  1  0.92  0.09  0.16  1.0
  Pt  Pt2  1  0.91  0.74  0.0  1.0
  Pt  Pt3  1  0.91  0.92  0.16  1.0

data_TiPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   103.51
_cell_angle_beta   112.53
_cell_angle_gamma   112.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPt2
_chemical_formula_sum   'Ti2 Pt4'
_cell_volume   101.17
_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
  Ti  Ti0  1  0.58  0.0  0.0  1.0
  Ti  Ti1  1  0.73  0.0  0.0  1.0
  Pt  Pt2  1  0.0  0.91  0.74  1.0
  Pt  Pt3  1  0.0  0.92  0.91  1.0
  Pt  Pt4  1  0.16  0.92  0.09  1.0
  Pt  Pt5  1  0.16  0.91  0.92  1.0

Ti Ti Pt Pt Pt Pt
Ti Ti Pt Pt Pt Pt 0 1 o o o 2 3 o + o 2 5 o o o 2 4 o o o 3 5 o - o 4 5 o o o 