data_CoHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   133.55
_cell_angle_beta   133.55
_cell_angle_gamma   67.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoHg
_chemical_formula_sum   'Co2 Hg2'
_cell_volume   64.77
_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
  Co  Co0  1  0.0  0.97  0.08  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.16  1.0
  Hg  Hg3  1  0.97  0.0  0.08  1.0

data_CoHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   5.01
_cell_angle_alpha   113.22
_cell_angle_beta   113.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoHg
_chemical_formula_sum   'Co2 Hg2'
_cell_volume   64.77
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.1  0.08  0.1  1.0
  Hg  Hg2  1  0.08  0.1  0.1  1.0
  Hg  Hg3  1  0.16  0.16  0.16  1.0

Co Co Hg Hg
Co Co Hg Hg 0 3 - + o 0 1 o + o 0 2 o + o 1 3 - o o 2 3 - o o 