data_TlCu2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   3.17
_cell_angle_alpha   104.07
_cell_angle_beta   104.07
_cell_angle_gamma   98.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCu2Sb
_chemical_formula_sum   'Tl1 Cu2 Sb1'
_cell_volume   83.16
_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  0.49  0.0  0.0  1.0
  Cu  Cu0  1  0.15  0.98  0.47  1.0
  Cu  Cu1  1  0.15  0.02  0.47  1.0
  Sb  Sb2  1  0.0  0.0  0.0  1.0

data_TlCu2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   98.4
_cell_angle_beta   104.07
_cell_angle_gamma   104.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCu2Sb
_chemical_formula_sum   'Tl1 Cu2 Sb1'
_cell_volume   83.16
_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  0.49  0.0  1.0
  Cu  Cu1  1  0.47  0.15  0.02  1.0
  Cu  Cu2  1  0.47  0.15  0.98  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

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