data_Tl4Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl4Cu3
_chemical_formula_sum   'Tl4 Cu3'
_cell_volume   154.19
_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  0.0  0.0  0.73  1.0
  Tl  Tl4  1  0.0  0.0  0.66  1.0
  Tl  Tl5  1  0.0  0.05  0.0  1.0
  Tl  Tl6  1  0.64  0.52  0.0  1.0
  Cu  Cu0  1  0.32  0.28  0.2  1.0
  Cu  Cu1  1  0.64  0.0  0.2  1.0
  Cu  Cu2  1  0.68  0.28  0.2  1.0

data_Tl4Cu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl4Cu3
_chemical_formula_sum   'Tl4 Cu3'
_cell_volume   154.19
_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  0.05  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.66  1.0
  Tl  Tl2  1  0.0  0.0  0.73  1.0
  Tl  Tl3  1  0.64  0.52  0.0  1.0
  Cu  Cu4  1  0.32  0.28  0.2  1.0
  Cu  Cu5  1  0.64  0.0  0.2  1.0
  Cu  Cu6  1  0.68  0.28  0.2  1.0

Tl Tl Tl Tl Cu Cu Cu