data_Hf2VHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.07
_cell_angle_alpha   107.17
_cell_angle_beta   107.17
_cell_angle_gamma   33.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2VHg
_chemical_formula_sum   'Hf2 V1 Hg1'
_cell_volume   78.91
_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  0.14  0.0  0.15  1.0
  Hf  Hf1  1  0.41  0.0  0.51  1.0
  V  V3  1  0.5  0.0  0.15  1.0
  Hg  Hg2  1  0.28  0.0  0.42  1.0

data_Hf2VHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.07
_cell_length_c   5.46
_cell_angle_alpha   107.17
_cell_angle_beta   106.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2VHg
_chemical_formula_sum   'Hf2 V1 Hg1'
_cell_volume   78.91
_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  0.15  0.14  1.0
  Hf  Hf1  1  0.0  0.51  0.41  1.0
  V  V2  1  0.0  0.15  0.5  1.0
  Hg  Hg3  1  0.0  0.42  0.28  1.0

Hf Hf V Hg
Hf Hf V Hg 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 