data_ZrNi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi2Hg
_chemical_formula_sum   'Zr1 Ni2 Hg1'
_cell_volume   65.27
_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  0.0  0.0  0.79  1.0
  Ni  Ni1  1  0.0  0.0  0.22  1.0
  Ni  Ni2  1  0.62  0.62  0.42  1.0
  Hg  Hg0  1  0.62  0.62  0.94  1.0

data_ZrNi2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrNi2Hg
_chemical_formula_sum   'Zr2 Ni4 Hg2'
_cell_volume   130.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.79  1.0
  Ni  Ni1  2  0.0  0.0  0.22  1.0
  Ni  Ni2  2  0.12  0.5  0.42  1.0
  Hg  Hg3  2  0.12  0.5  0.94  1.0

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