data_VHgMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   2.7
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VHgMo2
_chemical_formula_sum   'V1 Hg1 Mo2'
_cell_volume   66.46
_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  Hg0  1  0.0  0.0  0.54  1.0
  Mo  Mo1  1  0.35  0.35  0.95  1.0
  Mo  Mo2  1  0.35  0.35  0.14  1.0

data_VHgMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VHgMo2
_chemical_formula_sum   'V2 Hg2 Mo4'
_cell_volume   132.92
_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  0.54  1.0
  Mo  Mo2  2  0.35  0.0  0.14  1.0
  Mo  Mo3  2  0.35  0.0  0.95  1.0

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