data_TiCuPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuPt2
_chemical_formula_sum   'Ti1 Cu1 Pt2'
_cell_volume   59.18
_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
  Cu  Cu0  1  0.0  0.0  0.63  1.0
  Pt  Pt1  1  0.43  0.43  0.44  1.0
  Pt  Pt2  1  0.43  0.43  0.82  1.0

data_TiCuPt2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCuPt2
_chemical_formula_sum   'Ti2 Cu2 Pt4'
_cell_volume   118.36
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.0  0.0  0.63  1.0
  Pt  Pt2  2  0.43  0.0  0.44  1.0
  Pt  Pt3  2  0.43  0.0  0.82  1.0

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