data_HfTlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   4.49
_cell_angle_alpha   111.8
_cell_angle_beta   111.8
_cell_angle_gamma   37.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlFe2
_chemical_formula_sum   'Hf1 Tl1 Fe2'
_cell_volume   66.89
_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  Hf2  1  0.09  0.0  0.16  1.0
  Tl  Tl3  1  0.82  0.0  0.91  1.0
  Fe  Fe0  1  0.88  0.0  0.08  1.0
  Fe  Fe1  1  0.4  0.0  0.16  1.0

data_HfTlFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.49
_cell_length_c   5.19
_cell_angle_alpha   111.8
_cell_angle_beta   108.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlFe2
_chemical_formula_sum   'Hf1 Tl1 Fe2'
_cell_volume   66.89
_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  0.0  0.16  0.09  1.0
  Tl  Tl1  1  0.0  0.91  0.82  1.0
  Fe  Fe2  1  0.0  0.08  0.88  1.0
  Fe  Fe3  1  0.0  0.16  0.4  1.0

Hf Tl Fe Fe
Hf Tl Fe Fe 0 2 - o o 0 3 o o o 1 2 o o + 