data_TlCuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   6.98
_cell_angle_alpha   113.22
_cell_angle_beta   113.22
_cell_angle_gamma   43.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuBr2
_chemical_formula_sum   'Tl1 Cu1 Br2'
_cell_volume   112.91
_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  0.23  0.0  0.16  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.56  0.0  0.08  1.0
  Br  Br1  1  0.9  0.0  0.24  1.0

data_TlCuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   5.08
_cell_length_c   6.83
_cell_angle_alpha   70.06
_cell_angle_beta   73.88
_cell_angle_gamma   68.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuBr2
_chemical_formula_sum   'Tl1 Cu1 Br2'
_cell_volume   112.91
_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  0.07  0.16  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.49  0.08  1.0
  Br  Br3  1  0.0  0.66  0.24  1.0

Tl Cu Br Br