data_TiCuHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   5.42
_cell_angle_alpha   102.06
_cell_angle_beta   102.06
_cell_angle_gamma   38.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuHg2
_chemical_formula_sum   'Ti1 Cu1 Hg2'
_cell_volume   74.59
_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  Ti3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.89  0.0  0.64  1.0
  Hg  Hg1  1  0.47  0.0  0.37  1.0
  Hg  Hg2  1  0.31  0.0  0.91  1.0

data_TiCuHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.76
_cell_length_c   5.42
_cell_angle_alpha   102.06
_cell_angle_beta   90.0
_cell_angle_gamma   109.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuHg2
_chemical_formula_sum   'Ti1 Cu1 Hg2'
_cell_volume   74.59
_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  Ti0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.11  0.36  1.0
  Hg  Hg2  1  0.0  0.53  0.63  1.0
  Hg  Hg3  1  0.0  0.69  0.09  1.0

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