data_HgOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   104.07
_cell_angle_beta   104.07
_cell_angle_gamma   120.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgOs2
_chemical_formula_sum   'Hg2 Os4'
_cell_volume   106.91
_cell_formula_units_Z   2
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
  Hg  Hg0  1  0.0  0.0  0.29  1.0
  Hg  Hg1  1  0.0  0.0  0.87  1.0
  Os  Os2  1  0.4  0.81  0.0  1.0
  Os  Os3  1  0.4  0.19  0.58  1.0
  Os  Os4  1  0.81  0.03  0.0  1.0
  Os  Os5  1  0.81  0.4  0.58  1.0

data_HgOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.16
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   75.93
_cell_angle_beta   60.46
_cell_angle_gamma   60.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgOs2
_chemical_formula_sum   'Hg2 Os4'
_cell_volume   106.91
_cell_formula_units_Z   2
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
  Hg  Hg0  1  0.13  0.87  0.0  1.0
  Hg  Hg1  1  0.71  0.29  0.0  1.0
  Os  Os2  1  0.03  0.0  0.78  1.0
  Os  Os3  1  0.61  0.58  0.22  1.0
  Os  Os4  1  0.81  -0.0  0.59  1.0
  Os  Os5  1  0.82  0.58  0.41  1.0

Hg Hg Os Os Os Os
Hg Hg Os Os Os Os 0 4 - o o 0 3 o o o 1 4 - o + 2 4 o + o 3 5 o o o 