data_TiVHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   4.76
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiVHg2
_chemical_formula_sum   'Ti1 V1 Hg2'
_cell_volume   72.68
_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
  Ti  Ti2  1  0.0  0.0  0.7  1.0
  V  V3  1  0.0  0.38  0.12  1.0
  Hg  Hg0  1  0.5  0.0  0.24  1.0
  Hg  Hg1  1  0.5  0.38  0.58  1.0

data_TiVHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.76
_cell_length_b   3.0
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiVHg2
_chemical_formula_sum   'Ti1 V1 Hg2'
_cell_volume   72.68
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ti  Ti0  1  0.0  0.0  0.7  1.0
  V  V1  1  0.38  0.0  0.12  1.0
  Hg  Hg2  1  0.0  0.5  0.24  1.0
  Hg  Hg3  1  0.38  0.5  0.58  1.0

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