data_Zr2ReHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ReHg
_chemical_formula_sum   'Zr2 Re1 Hg1'
_cell_volume   80.91
_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  0.68  0.68  0.58  1.0
  Zr  Zr3  1  0.68  0.68  0.62  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.6  1.0

data_Zr2ReHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2ReHg
_chemical_formula_sum   'Zr4 Re2 Hg2'
_cell_volume   161.83
_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
  Zr  Zr0  2  0.18  0.5  0.58  1.0
  Zr  Zr1  2  0.18  0.5  0.62  1.0
  Re  Re2  2  0.0  0.0  0.0  1.0
  Hg  Hg3  2  0.0  0.0  0.6  1.0

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