data_VHgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   9.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VHgBr2
_chemical_formula_sum   'V1 Hg1 Br2'
_cell_volume   104.85
_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
  Hg  Hg2  1  0.0  0.0  0.6  1.0
  Br  Br0  1  0.69  0.69  0.58  1.0
  Br  Br1  1  0.69  0.69  0.62  1.0

data_VHgBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   9.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VHgBr2
_chemical_formula_sum   'V2 Hg2 Br4'
_cell_volume   209.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.0  0.0  0.6  1.0
  Br  Br2  2  0.19  0.5  0.58  1.0
  Br  Br3  2  0.19  0.5  0.62  1.0

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