data_Hg2IrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.85
_cell_length_b   8.85
_cell_length_c   8.85
_cell_angle_alpha   155.33
_cell_angle_beta   155.33
_cell_angle_gamma   35.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2IrSe2
_chemical_formula_sum   'Hg2 Ir1 Se2'
_cell_volume   120.72
_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  0.89  0.22  1.0
  Hg  Hg1  1  0.89  0.0  0.22  1.0
  Ir  Ir2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.62  1.0
  Se  Se4  1  0.0  0.0  0.26  1.0

data_Hg2IrSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   107.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg2IrSe2
_chemical_formula_sum   'Hg4 Ir2 Se4'
_cell_volume   241.43
_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  0.27  0.05  0.33  1.0
  Ir  Ir1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.12  0.5  0.62  1.0
  Se  Se3  2  0.26  0.0  0.26  1.0

Hg Hg Ir Se Se
Hg Hg Ir Se Se 0 4 o + o 0 1 - + o 0 3 o + o 1 4 + o o 1 3 + o o 2 4 o o o 3 4 o o o 