data_HfHgMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   5.07
_cell_angle_alpha   98.37
_cell_angle_beta   98.37
_cell_angle_gamma   36.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfHgMo2
_chemical_formula_sum   'Hf1 Hg1 Mo2'
_cell_volume   73.19
_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  0.0  0.5  1.0
  Hg  Hg1  1  0.81  0.0  0.75  1.0
  Mo  Mo2  1  0.42  0.0  0.08  1.0
  Mo  Mo3  1  0.89  0.0  0.19  1.0

data_HfHgMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.98
_cell_length_c   5.07
_cell_angle_alpha   98.37
_cell_angle_beta   90.0
_cell_angle_gamma   108.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfHgMo2
_chemical_formula_sum   'Hf1 Hg1 Mo2'
_cell_volume   73.19
_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  0.61  0.5  1.0
  Hg  Hg1  1  0.0  0.19  0.25  1.0
  Mo  Mo2  1  0.0  0.11  0.81  1.0
  Mo  Mo3  1  0.0  0.58  0.92  1.0

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