data_ZrBeHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   146.36
_cell_angle_beta   131.46
_cell_angle_gamma   60.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeHg2
_chemical_formula_sum   'Zr1 Be1 Hg2'
_cell_volume   75.78
_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
  Zr  Zr3  1  0.0  0.0  0.92  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.65  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.34  0.91  1.0

data_ZrBeHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.68
_cell_length_c   5.69
_cell_angle_alpha   114.27
_cell_angle_beta   106.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeHg2
_chemical_formula_sum   'Zr1 Be1 Hg2'
_cell_volume   75.78
_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
  Zr  Zr0  1  0.08  0.08  0.08  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.09  0.42  0.42  1.0
  Hg  Hg3  1  0.64  1.0  0.64  1.0

Zr Be Hg Hg