data_KHg2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   3.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2Os
_chemical_formula_sum   'K1 Hg2 Os1'
_cell_volume   85.73
_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
  K  K2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.86  0.12  0.53  1.0
  Hg  Hg1  1  0.86  0.88  0.53  1.0
  Os  Os3  1  0.72  0.0  0.0  1.0

data_KHg2Os
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.06
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KHg2Os
_chemical_formula_sum   'K1 Hg2 Os1'
_cell_volume   85.74
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.53  0.12  0.86  1.0
  Os  Os2  1  -0.0  0.0  0.72  1.0

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