data_HfTl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.81
_cell_length_b   9.81
_cell_length_c   9.81
_cell_angle_alpha   20.76
_cell_angle_beta   20.76
_cell_angle_gamma   20.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTl2Br
_chemical_formula_sum   'Hf1 Tl2 Br1'
_cell_volume   103.96
_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
  Hf  Hf1  1  0.0  0.0  0.4  1.0
  Tl  Tl2  1  0.0  0.0  0.16  1.0
  Tl  Tl3  1  0.0  0.0  0.64  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_HfTl2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.13
_cell_length_b   3.54
_cell_length_c   9.81
_cell_angle_alpha   90.0
_cell_angle_beta   102.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTl2Br
_chemical_formula_sum   'Hf2 Tl4 Br2'
_cell_volume   207.93
_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
  Hf  Hf0  2  0.0  0.0  0.6  1.0
  Tl  Tl1  2  0.0  0.0  0.36  1.0
  Tl  Tl2  2  0.0  0.0  0.84  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Hf Tl Tl Br
Hf Tl Tl Br 0 1 o o o 0 2 o o o 1 3 o o o 