data_Mg2NiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   3.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NiHg
_chemical_formula_sum   'Mg2 Ni1 Hg1'
_cell_volume   70.22
_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  Mg1  1  0.57  0.63  0.71  1.0
  Mg  Mg2  1  0.57  0.37  0.71  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.15  0.0  0.0  1.0

data_Mg2NiHg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.42
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mg2NiHg
_chemical_formula_sum   'Mg2 Ni1 Hg1'
_cell_volume   70.27
_cell_formula_units_Z   1
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
  Mg  Mg0  2  0.71  0.37  0.57  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.15  1.0

Mg Mg Ni Hg