data_MgHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   4.56
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   105.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHg3
_chemical_formula_sum   'Mg1 Hg3'
_cell_volume   96.65
_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  Mg3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.35  0.28  0.44  1.0
  Hg  Hg1  1  0.61  0.28  0.51  1.0
  Hg  Hg2  1  0.2  0.0  0.98  1.0

data_MgHg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.56
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   105.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHg3
_chemical_formula_sum   'Mg1 Hg3'
_cell_volume   96.65
_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
  Hg  Hg1  1  0.2  0.0  0.98  1.0
  Hg  Hg2  1  0.35  0.28  0.44  1.0
  Hg  Hg3  1  0.61  0.28  0.51  1.0

Mg Hg Hg Hg
Mg Hg Hg Hg 0 3 o o - 1 2 o o o 