data_SrZrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   5.41
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrHg2
_chemical_formula_sum   'Sr1 Zr1 Hg2'
_cell_volume   103.15
_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
  Sr  Sr2  1  0.3  0.0  0.09  1.0
  Zr  Zr3  1  0.36  0.71  0.71  1.0
  Hg  Hg0  1  0.06  0.0  0.8  1.0
  Hg  Hg1  1  0.06  0.71  0.95  1.0

data_SrZrHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   5.41
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrHg2
_chemical_formula_sum   'Sr1 Zr1 Hg2'
_cell_volume   103.15
_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
  Sr  Sr0  1  0.3  0.0  0.09  1.0
  Zr  Zr1  1  0.36  0.71  0.71  1.0
  Hg  Hg2  1  0.06  0.71  0.95  1.0
  Hg  Hg3  1  0.06  0.0  0.8  1.0

Sr Zr Hg Hg
Sr Zr Hg Hg 0 3 o - - 0 2 o o - 1 2 o + o 1 3 o o o 2 3 o - o 