data_HfHgPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfHgPt2
_chemical_formula_sum   'Hf1 Hg1 Pt2'
_cell_volume   72.75
_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
  Hg  Hg1  1  0.93  0.0  0.0  1.0
  Pt  Pt2  1  0.46  0.22  0.75  1.0
  Pt  Pt3  1  0.46  0.78  0.75  1.0

data_HfHgPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   101.09
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfHgPt2
_chemical_formula_sum   'Hf1 Hg1 Pt2'
_cell_volume   72.75
_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
  Hg  Hg1  1  -0.0  0.93  0.0  1.0
  Pt  Pt2  1  0.75  0.46  0.22  1.0
  Pt  Pt3  1  0.75  0.46  0.78  1.0

Hf Hg Pt Pt
Hf Hg Pt Pt 0 1 - o o 0 2 o o - 1 3 o - - 2 3 o o o 2 3 o - o 