data_ZrCoHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.61
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   103.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCoHg2
_chemical_formula_sum   'Zr1 Co1 Hg2'
_cell_volume   79.76
_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  Zr3  1  0.67  0.81  0.7  1.0
  Co  Co0  1  1.0  0.0  0.52  1.0
  Hg  Hg1  1  0.01  0.81  0.48  1.0
  Hg  Hg2  1  0.36  0.0  0.78  1.0

data_ZrCoHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.61
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   103.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCoHg2
_chemical_formula_sum   'Zr1 Co1 Hg2'
_cell_volume   79.76
_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  Zr0  1  0.67  0.81  0.7  1.0
  Co  Co1  1  1.0  0.0  0.52  1.0
  Hg  Hg2  1  0.01  0.81  0.48  1.0
  Hg  Hg3  1  0.36  0.0  0.78  1.0

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