data_BaHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   3.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Ir
_chemical_formula_sum   'Ba1 Hg2 Ir1'
_cell_volume   100.7
_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  0.0  1.0
  Hg  Hg1  1  0.54  0.32  0.76  1.0
  Hg  Hg2  1  0.54  0.68  0.76  1.0
  Ir  Ir3  1  0.08  0.0  0.0  1.0

data_BaHg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   112.76
_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   100.7
_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  0.0  1.0
  Hg  Hg1  1  0.76  0.54  0.32  1.0
  Hg  Hg2  1  0.76  0.54  0.68  1.0
  Ir  Ir3  1  -0.0  0.08  0.0  1.0

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