data_Hf2VHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   3.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2VHg
_chemical_formula_sum   'Hf2 V1 Hg1'
_cell_volume   78.4
_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  0.59  0.99  0.56  1.0
  Hf  Hf1  1  0.59  0.01  0.56  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.17  0.0  0.0  1.0

data_Hf2VHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   102.84
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2VHg
_chemical_formula_sum   'Hf2 V1 Hg1'
_cell_volume   78.4
_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  0.56  0.59  0.01  1.0
  Hf  Hf1  1  0.56  0.59  0.99  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.17  0.0  1.0

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