data_TiHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49
_cell_length_b   7.49
_cell_length_c   4.49
_cell_angle_alpha   106.75
_cell_angle_beta   106.75
_cell_angle_gamma   24.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Br
_chemical_formula_sum   'Ti1 Hg2 Br1'
_cell_volume   100.39
_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
  Hg  Hg1  1  0.82  0.0  0.81  1.0
  Hg  Hg2  1  0.48  0.0  0.48  1.0
  Br  Br0  1  0.65  0.0  0.14  1.0

data_TiHg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.49
_cell_length_c   7.49
_cell_angle_alpha   106.75
_cell_angle_beta   102.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Br
_chemical_formula_sum   'Ti1 Hg2 Br1'
_cell_volume   100.39
_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
  Hg  Hg1  1  0.0  0.48  0.48  1.0
  Hg  Hg2  1  0.0  0.81  0.82  1.0
  Br  Br3  1  0.0  0.14  0.65  1.0

Ti Hg Hg Br