data_BaHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Ir
_chemical_formula_sum   'Ba1 Hg2 Ir1'
_cell_volume   107.16
_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
  Ba  Ba0  1  0.0  0.0  0.47  1.0
  Hg  Hg1  1  0.88  0.88  0.4  1.0
  Hg  Hg2  1  0.0  0.0  0.3  1.0
  Ir  Ir3  1  0.88  0.88  0.25  1.0

data_BaHg2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHg2Ir
_chemical_formula_sum   'Ba2 Hg4 Ir2'
_cell_volume   214.32
_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
  Ba  Ba0  2  0.0  0.0  0.47  1.0
  Hg  Hg1  2  0.0  0.0  0.3  1.0
  Hg  Hg2  2  0.38  0.5  0.4  1.0
  Ir  Ir3  2  0.38  0.5  0.25  1.0

Ba Hg Hg Ir
Ba Hg Hg Ir 0 1 - - o 1 2 + + o 2 3 - - o 