data_LiTiPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   5.03
_cell_angle_alpha   99.19
_cell_angle_beta   99.19
_cell_angle_gamma   37.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiPt2
_chemical_formula_sum   'Li1 Ti1 Pt2'
_cell_volume   59.86
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.8  0.0  0.48  1.0
  Pt  Pt1  1  0.47  0.0  0.75  1.0
  Pt  Pt2  1  0.14  0.0  0.21  1.0

data_LiTiPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.46
_cell_length_c   5.03
_cell_angle_alpha   99.19
_cell_angle_beta   90.0
_cell_angle_gamma   108.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiPt2
_chemical_formula_sum   'Li1 Ti1 Pt2'
_cell_volume   59.86
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.2  0.52  1.0
  Pt  Pt2  1  0.0  0.53  0.25  1.0
  Pt  Pt3  1  0.0  0.86  0.79  1.0

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