data_Zr2NiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   3.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiHg
_chemical_formula_sum   'Zr2 Ni1 Hg1'
_cell_volume   76.79
_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  Zr2  1  0.46  0.97  0.62  1.0
  Zr  Zr3  1  0.46  0.03  0.62  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.92  0.0  0.0  1.0

data_Zr2NiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   108.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiHg
_chemical_formula_sum   'Zr2 Ni1 Hg1'
_cell_volume   76.79
_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  0.62  0.46  0.03  1.0
  Zr  Zr1  1  0.62  0.46  0.97  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.92  0.0  1.0

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