data_Zr3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   10.29
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Hg
_chemical_formula_sum   'Zr12 Hg4'
_cell_volume   360.63
_cell_formula_units_Z   4
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  Zr4  1  0.61  0.57  0.27  1.0
  Zr  Zr5  1  0.33  0.16  0.28  1.0
  Zr  Zr6  1  0.33  0.99  0.28  1.0
  Zr  Zr7  1  0.53  0.31  0.34  1.0
  Zr  Zr8  1  0.53  0.13  0.34  1.0
  Zr  Zr9  1  0.96  0.72  0.2  1.0
  Zr  Zr10  1  0.75  0.57  0.93  1.0
  Zr  Zr11  1  0.19  0.16  0.79  1.0
  Zr  Zr12  1  0.19  0.99  0.79  1.0
  Zr  Zr13  1  0.39  0.31  0.86  1.0
  Zr  Zr14  1  0.39  0.13  0.86  1.0
  Zr  Zr15  1  0.11  0.72  0.87  1.0
  Hg  Hg0  1  0.46  0.72  0.82  1.0
  Hg  Hg1  1  0.4  0.57  0.76  1.0
  Hg  Hg2  1  0.31  0.72  0.37  1.0
  Hg  Hg3  1  0.26  0.57  0.31  1.0

data_Zr3Hg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.71
_cell_length_b   6.13
_cell_length_c   10.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr3Hg
_chemical_formula_sum   'Zr12 Hg4'
_cell_volume   360.63
_cell_formula_units_Z   4
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
  Zr  Zr0  2  0.11  0.63  0.07  1.0
  Zr  Zr1  2  0.25  0.3  0.07  1.0
  Zr  Zr2  2  0.33  0.22  0.34  1.0
  Zr  Zr3  2  0.33  0.22  0.51  1.0
  Zr  Zr4  2  0.47  0.71  0.34  1.0
  Zr  Zr5  2  0.47  0.71  0.51  1.0
  Hg  Hg6  2  0.4  0.74  0.93  1.0
  Hg  Hg7  2  0.46  0.81  0.07  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Hg Hg Hg Hg