data_HfBe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe2Hg
_chemical_formula_sum   'Hf1 Be2 Hg1'
_cell_volume   60.17
_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  0.0  1.0
  Be  Be0  1  0.5  0.49  0.66  1.0
  Be  Be1  1  0.5  0.51  0.66  1.0
  Hg  Hg3  1  0.99  0.0  0.0  1.0

data_HfBe2Hg
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   HfBe2Hg
_chemical_formula_sum   'Hf1 Be2 Hg1'
_cell_volume   60.17
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  0.0  0.0  1.0
  Be  Be1  2  0.5  0.49  0.66  1.0
  Hg  Hg2  1  0.0  0.0  -0.0  1.0

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