data_HfTi2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   6.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2Pt
_chemical_formula_sum   'Hf1 Ti2 Pt1'
_cell_volume   70.23
_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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.21  0.0  0.07  1.0
  Ti  Ti3  1  0.21  0.0  0.92  1.0
  Pt  Pt1  1  0.0  0.0  0.5  1.0

data_HfTi2Pt
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.17
_cell_length_b   6.99
_cell_length_c   3.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   HfTi2Pt
_chemical_formula_sum   'Hf1 Ti2 Pt1'
_cell_volume   70.25
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.0  0.07  0.21  1.0
  Pt  Pt2  1  0.0  0.5  0.0  1.0

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