data_HfTlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlCu
_chemical_formula_sum   'Hf1 Tl1 Cu1'
_cell_volume   57.23
_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
  Hf  Hf1  1  0.0  0.63  0.05  1.0
  Tl  Tl2  1  0.28  0.32  0.61  1.0
  Cu  Cu0  1  0.0  0.0  0.69  1.0

data_HfTlCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlCu
_chemical_formula_sum   'Hf1 Tl1 Cu1'
_cell_volume   57.23
_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
  Hf  Hf0  1  0.05  -0.0  0.63  1.0
  Tl  Tl1  1  0.61  0.28  0.32  1.0
  Cu  Cu2  1  0.69  0.0  0.0  1.0

Hf Tl Cu
Hf Tl Cu 0 2 o + - 1 2 o o o 