data_VSi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   138.67
_cell_angle_beta   128.05
_cell_angle_gamma   68.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VSi2Hg
_chemical_formula_sum   'V1 Si2 Hg1'
_cell_volume   63.21
_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
  V  V3  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.76  0.0  0.95  1.0
  Si  Si2  1  0.0  0.18  0.17  1.0
  Hg  Hg0  1  0.0  0.0  0.12  1.0

data_VSi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.36
_cell_length_c   4.98
_cell_angle_alpha   115.97
_cell_angle_beta   110.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VSi2Hg
_chemical_formula_sum   'V1 Si2 Hg1'
_cell_volume   63.21
_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
  V  V0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.81  0.05  0.81  1.0
  Si  Si2  1  0.83  0.01  0.01  1.0
  Hg  Hg3  1  0.88  0.88  0.88  1.0

V Si Si Hg
V Si Si Hg 0 2 o o o 0 3 o o o 0 1 - o - 1 2 + o + 1 3 + o + 2 3 o o o 