data_TiVHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97
_cell_length_b   6.83
_cell_length_c   2.83
_cell_angle_alpha   80.94
_cell_angle_beta   75.39
_cell_angle_gamma   23.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiVHg
_chemical_formula_sum   'Ti1 V1 Hg1'
_cell_volume   51.43
_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  Ti1  1  0.75  0.23  0.24  1.0
  V  V2  1  0.75  0.23  0.93  1.0
  Hg  Hg0  1  0.75  0.23  0.04  1.0

data_TiVHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.49
_cell_length_b   13.2
_cell_length_c   2.83
_cell_angle_alpha   90.0
_cell_angle_beta   128.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiVHg
_chemical_formula_sum   'Ti2 V2 Hg2'
_cell_volume   102.86
_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
  Ti  Ti0  2  0.23  0.0  0.02  1.0
  V  V1  2  0.23  0.0  0.33  1.0
  Hg  Hg2  2  0.23  0.0  0.22  1.0

Ti V Hg