data_VCuHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   5.34
_cell_angle_alpha   101.27
_cell_angle_beta   101.27
_cell_angle_gamma   37.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCuHg2
_chemical_formula_sum   'V1 Cu1 Hg2'
_cell_volume   73.29
_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
  Cu  Cu0  1  0.98  0.0  0.61  1.0
  Hg  Hg1  1  0.53  0.0  0.33  1.0
  Hg  Hg2  1  0.44  0.0  0.9  1.0

data_VCuHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.79
_cell_length_c   5.34
_cell_angle_alpha   101.27
_cell_angle_beta   90.0
_cell_angle_gamma   108.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCuHg2
_chemical_formula_sum   'V1 Cu1 Hg2'
_cell_volume   73.29
_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
  Cu  Cu1  1  0.0  0.02  0.39  1.0
  Hg  Hg2  1  0.0  0.47  0.67  1.0
  Hg  Hg3  1  0.0  0.56  0.1  1.0

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