data_SrHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   6.22
_cell_angle_alpha   116.13
_cell_angle_beta   116.13
_cell_angle_gamma   56.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHg2Ir
_chemical_formula_sum   'Sr1 Hg2 Ir1'
_cell_volume   106.23
_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  Sr3  1  0.7  0.0  0.89  1.0
  Hg  Hg0  1  0.93  0.0  0.58  1.0
  Hg  Hg1  1  0.64  0.0  0.92  1.0
  Ir  Ir2  1  0.86  0.0  0.68  1.0

data_SrHg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.62
_cell_length_b   4.86
_cell_length_c   5.97
_cell_angle_alpha   69.23
_cell_angle_beta   67.22
_cell_angle_gamma   61.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHg2Ir
_chemical_formula_sum   'Sr1 Hg2 Ir1'
_cell_volume   106.23
_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  Sr0  1  0.0  0.82  0.89  1.0
  Hg  Hg1  1  0.0  0.35  0.58  1.0
  Hg  Hg2  1  0.0  0.72  0.92  1.0
  Ir  Ir3  1  0.0  0.18  0.68  1.0

Sr Hg Hg Ir
Sr Hg Hg Ir 0 2 o o o 1 3 o o o 