data_Hf2InHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   148.15
_cell_angle_beta   128.8
_cell_angle_gamma   61.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2InHg
_chemical_formula_sum   'Hf2 In1 Hg1'
_cell_volume   87.22
_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  0.64  0.0  0.06  1.0
  Hf  Hf1  1  0.0  0.0  0.61  1.0
  In  In3  1  0.0  0.0  0.62  1.0
  Hg  Hg2  1  0.64  0.0  0.13  1.0

data_Hf2InHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.17
_cell_length_c   5.98
_cell_angle_alpha   115.6
_cell_angle_beta   105.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2InHg
_chemical_formula_sum   'Hf2 In1 Hg1'
_cell_volume   87.22
_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  0.39  0.39  0.39  1.0
  Hf  Hf1  1  0.58  0.94  0.58  1.0
  In  In2  1  0.38  0.38  0.38  1.0
  Hg  Hg3  1  0.51  0.87  0.51  1.0

Hf Hf In Hg
Hf Hf In Hg 0 3 o o o 1 2 o o o 