data_Co2HgCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   2.99
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2HgCl
_chemical_formula_sum   'Co2 Hg1 Cl1'
_cell_volume   75.97
_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
  Co  Co1  1  0.12  0.49  0.96  1.0
  Co  Co2  1  0.97  0.49  0.16  1.0
  Hg  Hg3  1  0.04  0.0  0.06  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Co2HgCl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.16
_cell_length_b   2.99
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Co2HgCl
_chemical_formula_sum   'Co2 Hg1 Cl1'
_cell_volume   75.97
_cell_formula_units_Z   1
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  1  0.12  0.5  0.96  1.0
  Co  Co1  1  0.97  0.5  0.16  1.0
  Hg  Hg2  1  0.04  0.0  0.06  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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