data_YVHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.7
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YVHg2
_chemical_formula_sum   'Y1 V1 Hg2'
_cell_volume   87.91
_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
  Y  Y3  1  0.95  0.0  0.39  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.67  0.85  0.26  1.0
  Hg  Hg1  1  0.73  0.85  0.51  1.0

data_YVHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.7
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YVHg2
_chemical_formula_sum   'Y1 V1 Hg2'
_cell_volume   87.91
_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
  Y  Y0  1  0.95  0.0  0.39  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.67  0.85  0.26  1.0
  Hg  Hg3  1  0.73  0.85  0.51  1.0

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