data_LaVHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.88
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaVHg2
_chemical_formula_sum   'La1 V1 Hg2'
_cell_volume   96.25
_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
  La  La2  1  0.75  0.94  0.64  1.0
  V  V3  1  0.0  0.0  0.72  1.0
  Hg  Hg0  1  0.75  0.94  0.84  1.0
  Hg  Hg1  1  0.0  0.0  0.54  1.0

data_LaVHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.88
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaVHg2
_chemical_formula_sum   'La1 V1 Hg2'
_cell_volume   96.25
_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
  La  La0  1  0.75  0.94  0.64  1.0
  V  V1  1  0.0  0.0  0.72  1.0
  Hg  Hg2  1  0.0  0.0  0.54  1.0
  Hg  Hg3  1  0.75  0.94  0.84  1.0

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