data_TiHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96
_cell_length_b   8.96
_cell_length_c   8.96
_cell_angle_alpha   23.02
_cell_angle_beta   23.02
_cell_angle_gamma   23.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Br
_chemical_formula_sum   'Ti1 Hg2 Br1'
_cell_volume   96.47
_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  0.0  0.0  0.67  1.0
  Hg  Hg2  1  0.0  0.0  0.48  1.0
  Br  Br0  1  0.0  0.0  0.08  1.0

data_TiHg2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.19
_cell_length_b   3.57
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   103.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiHg2Br
_chemical_formula_sum   'Ti2 Hg4 Br2'
_cell_volume   192.93
_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  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.0  0.0  0.33  1.0
  Hg  Hg2  2  0.0  0.0  0.52  1.0
  Br  Br3  2  0.0  0.0  0.92  1.0

Ti Hg Hg Br
Ti Hg Hg Br 0 3 o o o 1 2 o o o 