data_HgSb2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgSb2Os
_chemical_formula_sum   'Hg1 Sb2 Os1'
_cell_volume   85.34
_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
  Hg  Hg0  1  0.5  0.5  0.0  1.0
  Sb  Sb2  1  0.0  0.5  0.7  1.0
  Sb  Sb3  1  0.5  0.0  0.7  1.0
  Os  Os1  1  0.0  0.0  0.0  1.0

data_HgSb2Os
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   HgSb2Os
_chemical_formula_sum   'Hg1 Sb2 Os1'
_cell_volume   85.34
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.5  0.5  0.0  1.0
  Sb  Sb1  2  0.0  0.5  0.7  1.0
  Os  Os2  1  0.0  0.0  0.0  1.0

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