data_TiPt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.41
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   96.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPt2Br
_chemical_formula_sum   'Ti1 Pt2 Br1'
_cell_volume   74.07
_cell_formula_units_Z   1
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  Ti3  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.68  0.71  0.62  1.0
  Pt  Pt2  1  0.56  0.71  0.4  1.0
  Br  Br0  1  0.12  0.0  0.51  1.0

data_TiPt2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.41
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   96.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPt2Br
_chemical_formula_sum   'Ti1 Pt2 Br1'
_cell_volume   74.07
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.56  0.71  0.4  1.0
  Pt  Pt2  1  0.68  0.71  0.62  1.0
  Br  Br3  1  0.12  0.0  0.51  1.0

Ti Pt Pt Br
Ti Pt Pt Br 0 1 - - - 0 1 - o - 0 1 o - - 0 2 - - o 0 2 o - o 0 0 + o o 0 0 o + o 0 3 o o - 0 3 o o o 1 2 o o o 1 3 + + o 1 3 o + o 2 3 + + o 2 3 o + o 