data_TlSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55
_cell_length_b   7.55
_cell_length_c   4.28
_cell_angle_alpha   103.59
_cell_angle_beta   103.59
_cell_angle_gamma   29.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSeBr2
_chemical_formula_sum   'Tl1 Se1 Br2'
_cell_volume   117.69
_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
  Tl  Tl3  1  0.39  0.0  0.25  1.0
  Se  Se2  1  0.53  0.0  0.98  1.0
  Br  Br0  1  0.53  0.0  0.1  1.0
  Br  Br1  1  0.45  0.0  0.04  1.0

data_TlSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   4.28
_cell_length_c   7.55
_cell_angle_alpha   103.59
_cell_angle_beta   104.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSeBr2
_chemical_formula_sum   'Tl1 Se1 Br2'
_cell_volume   117.69
_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
  Tl  Tl0  1  0.0  0.25  0.39  1.0
  Se  Se1  1  0.0  0.98  0.53  1.0
  Br  Br2  1  0.0  0.04  0.45  1.0
  Br  Br3  1  0.0  0.1  0.53  1.0

Tl Se Br Br