data_CoHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   148.99
_cell_angle_beta   130.66
_cell_angle_gamma   59.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoHg
_chemical_formula_sum   'Co2 Hg2'
_cell_volume   66.05
_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  0.48  0.16  0.3  1.0
  Co  Co1  1  0.0  0.16  0.51  1.0
  Hg  Hg2  1  0.48  0.16  0.98  1.0
  Hg  Hg3  1  0.0  0.16  0.84  1.0

data_CoHg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.96
_cell_length_b   4.63
_cell_length_c   5.54
_cell_angle_alpha   114.67
_cell_angle_beta   105.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CoHg
_chemical_formula_sum   'Co2 Hg2'
_cell_volume   66.05
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.15  0.39  0.15  1.0
  Hg  Hg1  2  0.17  0.93  0.17  1.0

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