data_Sr2ZnHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   117.51
_cell_angle_beta   117.51
_cell_angle_gamma   94.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZnHg2
_chemical_formula_sum   'Sr2 Zn1 Hg2'
_cell_volume   171.1
_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  0.0  0.2  0.09  1.0
  Sr  Sr3  1  0.2  0.0  0.09  1.0
  Zn  Zn4  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.6  1.0
  Hg  Hg1  1  0.0  0.0  0.78  1.0

data_Sr2ZnHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.37
_cell_length_b   9.04
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   132.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2ZnHg2
_chemical_formula_sum   'Sr4 Zn2 Hg4'
_cell_volume   342.19
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.4  0.4  0.91  1.0
  Zn  Zn1  2  0.0  0.0  0.0  1.0
  Hg  Hg2  2  0.0  0.0  0.22  1.0
  Hg  Hg3  2  0.0  0.0  0.4  1.0

Sr Sr Zn Hg Hg
Sr Sr Zn Hg Hg 0 2 o o o 1 2 o o o 3 4 o o o 