data_Tl2GeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   4.93
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2GeBr
_chemical_formula_sum   'Tl2 Ge1 Br1'
_cell_volume   116.39
_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  Tl2  1  0.76  0.47  0.58  1.0
  Tl  Tl3  1  0.86  0.47  0.86  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.98  0.0  0.22  1.0

data_Tl2GeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.93
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2GeBr
_chemical_formula_sum   'Tl2 Ge1 Br1'
_cell_volume   116.39
_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  0.76  0.47  0.58  1.0
  Tl  Tl1  1  0.86  0.47  0.86  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.98  0.0  0.22  1.0

Tl Tl Ge Br