data_HfTlAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   147.64
_cell_angle_beta   128.13
_cell_angle_gamma   62.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlAg2
_chemical_formula_sum   'Hf1 Tl1 Ag2'
_cell_volume   82.7
_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  0.0  0.0  0.97  1.0
  Tl  Tl3  1  0.0  0.55  0.59  1.0
  Ag  Ag0  1  0.0  0.0  0.02  1.0
  Ag  Ag1  1  0.63  0.0  0.4  1.0

data_HfTlAg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   5.1
_cell_length_c   5.83
_cell_angle_alpha   115.94
_cell_angle_beta   106.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlAg2
_chemical_formula_sum   'Hf1 Tl1 Ag2'
_cell_volume   82.7
_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  0.03  0.03  0.03  1.0
  Tl  Tl1  1  0.41  0.96  0.96  1.0
  Ag  Ag2  1  0.23  0.6  0.23  1.0
  Ag  Ag3  1  0.98  0.98  0.98  1.0

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