data_ZrSnHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   148.11
_cell_angle_beta   138.23
_cell_angle_gamma   53.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSnHg
_chemical_formula_sum   'Zr1 Sn1 Hg1'
_cell_volume   69.22
_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  Zr2  1  0.0  0.0  0.49  1.0
  Sn  Sn1  1  0.0  0.0  0.95  1.0
  Hg  Hg0  1  0.0  0.0  0.37  1.0

data_ZrSnHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.15
_cell_length_c   5.83
_cell_angle_alpha   110.89
_cell_angle_beta   105.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSnHg
_chemical_formula_sum   'Zr1 Sn1 Hg1'
_cell_volume   69.22
_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  0.51  0.51  0.51  1.0
  Sn  Sn1  1  0.05  0.05  0.05  1.0
  Hg  Hg2  1  0.63  0.63  0.63  1.0

Zr Sn Hg
Zr Sn Hg 0 2 o o o 0 1 o o o 1 2 o o + 