data_HfIn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   4.7
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   91.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIn2Hg
_chemical_formula_sum   'Hf1 In2 Hg1'
_cell_volume   92.23
_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
  In  In2  1  0.31  0.35  0.82  1.0
  In  In3  1  0.62  0.35  0.46  1.0
  Hg  Hg1  1  0.47  0.0  0.14  1.0

data_HfIn2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.7
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   91.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIn2Hg
_chemical_formula_sum   'Hf1 In2 Hg1'
_cell_volume   92.23
_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
  In  In1  1  0.31  0.35  0.82  1.0
  In  In2  1  0.62  0.35  0.46  1.0
  Hg  Hg3  1  0.47  0.0  0.14  1.0

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