data_CdHgOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   4.91
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   91.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdHgOs2
_chemical_formula_sum   'Cd1 Hg1 Os2'
_cell_volume   69.89
_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
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.39  0.0  0.49  1.0
  Os  Os2  1  0.79  0.45  0.12  1.0
  Os  Os3  1  0.98  0.45  0.86  1.0

data_CdHgOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.91
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   91.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdHgOs2
_chemical_formula_sum   'Cd1 Hg1 Os2'
_cell_volume   69.89
_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
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.39  0.0  0.49  1.0
  Os  Os2  1  0.79  0.45  0.12  1.0
  Os  Os3  1  0.98  0.45  0.86  1.0

Cd Hg Os Os
Cd Hg Os Os 0 3 - - - 0 3 - o - 0 2 - - o 0 2 - o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 0 + o o 1 3 - - o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 + o o 2 3 o o - 