data_HfTl2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   149.68
_cell_angle_beta   124.32
_cell_angle_gamma   64.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTl2Ag
_chemical_formula_sum   'Hf1 Tl2 Ag1'
_cell_volume   92.44
_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  0.0  0.13  1.0
  Tl  Tl2  1  0.59  0.0  0.47  1.0
  Tl  Tl3  1  0.0  0.84  0.66  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_HfTl2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.67
_cell_length_c   6.07
_cell_angle_alpha   117.84
_cell_angle_beta   105.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTl2Ag
_chemical_formula_sum   'Hf1 Tl2 Ag1'
_cell_volume   92.44
_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  0.13  0.13  1.0
  Tl  Tl1  1  0.0  0.47  0.88  1.0
  Tl  Tl2  1  0.16  0.82  0.82  1.0
  Ag  Ag3  1  0.0  0.0  0.0  1.0

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