data_TlGe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   5.07
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   98.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGe2Sb
_chemical_formula_sum   'Tl1 Ge2 Sb1'
_cell_volume   99.48
_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  0.04  0.53  0.66  1.0
  Ge  Ge0  1  0.07  0.0  0.27  1.0
  Ge  Ge1  1  0.22  0.53  0.47  1.0
  Sb  Sb2  1  0.3  0.0  0.74  1.0

data_TlGe2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.07
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   98.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGe2Sb
_chemical_formula_sum   'Tl1 Ge2 Sb1'
_cell_volume   99.48
_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  0.04  0.53  0.66  1.0
  Ge  Ge1  1  0.07  0.0  0.27  1.0
  Ge  Ge2  1  0.22  0.53  0.47  1.0
  Sb  Sb3  1  0.3  0.0  0.74  1.0

Tl Ge Ge Sb
Tl Ge Ge Sb 0 2 o o o 0 1 o + o 0 3 o + o 0 3 o o o 1 1 + o o 1 2 o - o 1 2 o o o 1 3 o o o 2 3 o + o 2 3 o o o 3 3 + o o 