data_CaTi2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   2.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Pt
_chemical_formula_sum   'Ca1 Ti2 Pt1'
_cell_volume   74.64
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.37  0.61  0.43  1.0
  Ti  Ti3  1  0.37  0.39  0.43  1.0
  Pt  Pt1  1  0.73  0.0  0.0  1.0

data_CaTi2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   5.46
_cell_length_c   5.51
_cell_angle_alpha   119.75
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Pt
_chemical_formula_sum   'Ca1 Ti2 Pt1'
_cell_volume   74.64
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.43  0.39  0.76  1.0
  Ti  Ti2  1  0.43  0.61  0.98  1.0
  Pt  Pt3  1  0.0  0.0  0.73  1.0

Ca Ti Ti Pt
Ca Ti Ti Pt 0 3 - o o 1 2 o o o 