data_MgHgOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   126.52
_cell_angle_beta   126.52
_cell_angle_gamma   79.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHgOs2
_chemical_formula_sum   'Mg1 Hg1 Os2'
_cell_volume   65.21
_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  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.12  0.82  1.0
  Os  Os2  1  0.12  0.0  0.82  1.0
  Os  Os3  1  0.0  0.0  0.63  1.0

data_MgHgOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   4.71
_cell_angle_alpha   116.74
_cell_angle_beta   116.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHgOs2
_chemical_formula_sum   'Mg1 Hg1 Os2'
_cell_volume   65.21
_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  0.3  0.12  0.3  1.0
  Os  Os2  1  0.18  0.0  0.3  1.0
  Os  Os3  1  0.37  0.0  0.37  1.0

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