data_CoHg2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.35
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoHg2Au
_chemical_formula_sum   'Co1 Hg2 Au1'
_cell_volume   71.96
_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  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.53  0.67  0.58  1.0
  Hg  Hg3  1  0.53  0.67  0.42  1.0
  Au  Au0  1  0.0  0.0  0.5  1.0

data_CoHg2Au
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.07
_cell_length_b   7.0
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CoHg2Au
_chemical_formula_sum   'Co1 Hg2 Au1'
_cell_volume   71.96
_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  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.53  0.42  0.67  1.0
  Au  Au2  1  0.0  0.5  0.0  1.0

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