data_SrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   138.77
_cell_angle_beta   138.77
_cell_angle_gamma   59.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHg2
_chemical_formula_sum   'Sr1 Hg2'
_cell_volume   88.5
_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
  Sr  Sr2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.85  1.0
  Hg  Hg1  1  0.0  0.0  0.39  1.0

data_SrHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.9
_cell_angle_alpha   90.0
_cell_angle_beta   119.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrHg2
_chemical_formula_sum   'Sr2 Hg4'
_cell_volume   176.99
_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
  Sr  Sr0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.35  0.5  0.85  1.0
  Hg  Hg2  2  0.39  0.0  0.39  1.0

Sr Hg Hg
Sr Hg Hg 0 1 o o - 0 2 o o o 1 2 o o o 