data_HfBe2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   44.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe2Tl
_chemical_formula_sum   'Hf1 Be2 Tl1'
_cell_volume   62.06
_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  0.38  1.0
  Be  Be0  1  0.0  0.0  0.67  1.0
  Be  Be1  1  0.85  0.0  0.52  1.0
  Tl  Tl3  1  0.85  0.0  0.99  1.0

data_HfBe2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.71
_cell_length_c   4.89
_cell_angle_alpha   112.3
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe2Tl
_chemical_formula_sum   'Hf1 Be2 Tl1'
_cell_volume   62.06
_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  0.38  0.38  1.0
  Be  Be1  1  0.0  0.67  0.67  1.0
  Be  Be2  1  0.15  0.52  0.52  1.0
  Tl  Tl3  1  0.15  0.99  0.99  1.0

Hf Be Be Tl
Hf Be Be Tl 0 2 - o o 1 2 - o o 1 3 - o o 