data_MgNiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   134.65
_cell_angle_beta   134.65
_cell_angle_gamma   66.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiHg2
_chemical_formula_sum   'Mg1 Ni1 Hg2'
_cell_volume   72.07
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.02  0.0  0.2  1.0
  Hg  Hg0  1  0.0  0.0  0.4  1.0
  Hg  Hg1  1  0.0  0.02  0.2  1.0

data_MgNiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.25
_cell_angle_alpha   112.68
_cell_angle_beta   112.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiHg2
_chemical_formula_sum   'Mg1 Ni1 Hg2'
_cell_volume   72.07
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.8  0.0  0.82  1.0
  Hg  Hg2  1  0.6  0.0  0.6  1.0
  Hg  Hg3  1  0.82  0.02  0.82  1.0

Mg Ni Hg Hg