data_ZrHgIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   4.5
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   96.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgIr2
_chemical_formula_sum   'Zr1 Hg1 Ir2'
_cell_volume   71.55
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.13  0.0  0.73  1.0
  Ir  Ir1  1  0.23  0.25  0.13  1.0
  Ir  Ir2  1  0.02  0.25  0.34  1.0

data_ZrHgIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.5
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   96.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgIr2
_chemical_formula_sum   'Zr1 Hg1 Ir2'
_cell_volume   71.55
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.13  0.0  0.73  1.0
  Ir  Ir2  1  0.02  0.25  0.34  1.0
  Ir  Ir3  1  0.23  0.25  0.13  1.0

Zr Hg Ir Ir