data_Hg3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   138.74
_cell_angle_beta   138.74
_cell_angle_gamma   59.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Sb
_chemical_formula_sum   'Hg3 Sb1'
_cell_volume   104.97
_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  0.0  0.2  0.71  1.0
  Hg  Hg1  1  0.2  0.0  0.71  1.0
  Hg  Hg2  1  0.0  0.0  0.42  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

data_Hg3Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   119.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg3Sb
_chemical_formula_sum   'Hg6 Sb2'
_cell_volume   209.94
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.11  0.4  0.51  1.0
  Hg  Hg1  2  0.42  0.0  0.42  1.0
  Sb  Sb2  2  0.0  0.0  0.0  1.0

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