data_V2HgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   4.5
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   102.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2HgBr
_chemical_formula_sum   'V2 Hg1 Br1'
_cell_volume   73.34
_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  V2  1  0.82  0.0  0.32  1.0
  V  V3  1  0.65  0.25  0.4  1.0
  Hg  Hg1  1  0.9  0.25  0.16  1.0
  Br  Br0  1  0.31  0.0  0.24  1.0

data_V2HgBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.5
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   102.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2HgBr
_chemical_formula_sum   'V2 Hg1 Br1'
_cell_volume   73.34
_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  0.65  0.25  0.4  1.0
  V  V1  1  0.82  0.0  0.32  1.0
  Hg  Hg2  1  0.9  0.25  0.16  1.0
  Br  Br3  1  0.31  0.0  0.24  1.0

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