data_TiPt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   6.57
_cell_angle_alpha   101.6
_cell_angle_beta   101.6
_cell_angle_gamma   37.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPt2Br
_chemical_formula_sum   'Ti1 Pt2 Br1'
_cell_volume   89.49
_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  0.51  0.0  0.82  1.0
  Pt  Pt1  1  0.44  0.0  0.77  1.0
  Pt  Pt2  1  0.87  0.0  0.64  1.0
  Br  Br0  1  0.5  0.0  0.83  1.0

data_TiPt2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.81
_cell_length_c   6.57
_cell_angle_alpha   101.6
_cell_angle_beta   90.0
_cell_angle_gamma   108.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPt2Br
_chemical_formula_sum   'Ti1 Pt2 Br1'
_cell_volume   89.49
_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  0.49  0.18  1.0
  Pt  Pt1  1  0.0  0.13  0.36  1.0
  Pt  Pt2  1  0.0  0.56  0.23  1.0
  Br  Br3  1  0.0  0.5  0.17  1.0

Ti Pt Pt Br