data_HfBe2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   4.28
_cell_angle_alpha   121.89
_cell_angle_beta   119.3
_cell_angle_gamma   88.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe2Ag
_chemical_formula_sum   'Hf1 Be2 Ag1'
_cell_volume   55.05
_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  Hf3  1  0.0  0.0  0.06  1.0
  Be  Be1  1  0.0  0.16  0.57  1.0
  Be  Be2  1  0.08  0.0  0.49  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_HfBe2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.28
_cell_length_c   4.28
_cell_angle_alpha   60.7
_cell_angle_beta   60.95
_cell_angle_gamma   60.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe2Ag
_chemical_formula_sum   'Hf1 Be2 Ag1'
_cell_volume   55.05
_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  0.06  -0.0  0.94  1.0
  Be  Be1  1  0.41  0.08  0.51  1.0
  Be  Be2  1  0.57  0.0  0.59  1.0
  Ag  Ag3  1  0.0  0.0  0.0  1.0

Hf Be Be Ag
Hf Be Be Ag 0 3 o o o 1 2 o o o 