data_TiHgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.94
_cell_length_b   7.94
_cell_length_c   7.94
_cell_angle_alpha   156.86
_cell_angle_beta   156.86
_cell_angle_gamma   32.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHgBr
_chemical_formula_sum   'Ti1 Hg1 Br1'
_cell_volume   77.08
_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  Ti2  1  0.0  0.0  0.04  1.0
  Hg  Hg1  1  0.0  0.0  0.32  1.0
  Br  Br0  1  0.0  0.0  0.86  1.0

data_TiHgBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   106.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiHgBr
_chemical_formula_sum   'Ti2 Hg2 Br2'
_cell_volume   154.16
_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  0.04  0.0  0.04  1.0
  Hg  Hg1  2  0.32  0.0  0.32  1.0
  Br  Br2  2  0.36  0.5  0.86  1.0

Ti Hg Br
Ti Hg Br 0 2 o o - 0 1 o o o 