data_Sr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Hg
_chemical_formula_sum   'Sr4 Hg2'
_cell_volume   228.93
_cell_formula_units_Z   2
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  0.0  0.0  0.0  1.0
  Sr  Sr3  1  0.0  0.0  0.78  1.0
  Sr  Sr4  1  0.96  0.71  0.67  1.0
  Sr  Sr5  1  0.0  0.41  0.89  1.0
  Hg  Hg0  1  0.96  0.71  0.89  1.0
  Hg  Hg1  1  0.0  0.41  0.67  1.0

data_Sr2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Hg
_chemical_formula_sum   'Sr4 Hg2'
_cell_volume   228.93
_cell_formula_units_Z   2
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  0.0  0.0  0.0  1.0
  Sr  Sr1  1  0.0  0.0  0.78  1.0
  Sr  Sr2  1  0.0  0.41  0.89  1.0
  Sr  Sr3  1  0.96  0.71  0.67  1.0
  Hg  Hg4  1  0.0  0.41  0.67  1.0
  Hg  Hg5  1  0.96  0.71  0.89  1.0

Sr Sr Sr Sr Hg Hg
Sr Sr Sr Sr Hg Hg 0 4 - - - 0 1 o o - 1 2 - - o 1 4 - - o 2 5 + o o 2 4 o o o 3 4 - o o 3 5 o o o 