data_CaHfTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   10.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfTl2
_chemical_formula_sum   'Ca1 Hf1 Tl2'
_cell_volume   110.24
_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
  Ca  Ca0  1  0.0  0.0  0.26  1.0
  Hf  Hf1  1  0.82  0.0  0.53  1.0
  Tl  Tl2  1  0.0  0.0  0.06  1.0
  Tl  Tl3  1  0.82  0.0  0.07  1.0

data_CaHfTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   10.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfTl2
_chemical_formula_sum   'Ca1 Hf1 Tl2'
_cell_volume   110.24
_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
  Ca  Ca0  1  0.0  0.0  0.26  1.0
  Hf  Hf1  1  0.82  0.0  0.53  1.0
  Tl  Tl2  1  0.0  0.0  0.06  1.0
  Tl  Tl3  1  0.82  0.0  0.07  1.0

Ca Hf Tl Tl