data_TiHg2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.8
_cell_angle_alpha   113.85
_cell_angle_beta   113.85
_cell_angle_gamma   33.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Bi
_chemical_formula_sum   'Ti1 Hg2 Bi1'
_cell_volume   95.21
_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  0.81  0.0  0.21  1.0
  Hg  Hg1  1  0.1  0.0  0.23  1.0
  Hg  Hg2  1  0.24  0.0  0.08  1.0
  Bi  Bi0  1  0.75  0.0  0.37  1.0

data_TiHg2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.76
_cell_length_c   5.8
_cell_angle_alpha   113.85
_cell_angle_beta   90.0
_cell_angle_gamma   106.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Bi
_chemical_formula_sum   'Ti1 Hg2 Bi1'
_cell_volume   95.21
_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  0.19  0.79  1.0
  Hg  Hg1  1  0.0  0.76  0.92  1.0
  Hg  Hg2  1  0.0  0.9  0.77  1.0
  Bi  Bi3  1  0.0  0.25  0.63  1.0

Ti Hg Hg Bi