data_TlCuSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.15
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   110.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuSb2
_chemical_formula_sum   'Tl1 Cu1 Sb2'
_cell_volume   108.6
_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  0.17  0.0  0.92  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.08  0.07  0.8  1.0
  Sb  Sb2  1  0.27  0.07  0.04  1.0

data_TlCuSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.48
_cell_length_c   6.22
_cell_angle_alpha   110.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuSb2
_chemical_formula_sum   'Tl1 Cu1 Sb2'
_cell_volume   108.6
_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  0.83  0.08  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.93  0.73  0.96  1.0
  Sb  Sb3  1  0.93  0.92  0.2  1.0

Tl Cu Sb Sb
Tl Cu Sb Sb 0 2 o o o 0 3 o o + 0 1 o o + 1 3 o o o 