data_ZrHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.65
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   96.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Ir
_chemical_formula_sum   'Zr1 Hg2 Ir1'
_cell_volume   84.05
_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  0.01  0.0  0.06  1.0
  Hg  Hg0  1  0.39  0.82  0.02  1.0
  Hg  Hg1  1  0.58  0.0  0.88  1.0
  Ir  Ir2  1  0.61  0.82  0.85  1.0

data_ZrHg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.65
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   96.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Ir
_chemical_formula_sum   'Zr1 Hg2 Ir1'
_cell_volume   84.05
_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  0.01  0.0  0.06  1.0
  Hg  Hg1  1  0.39  0.82  0.02  1.0
  Hg  Hg2  1  0.58  0.0  0.88  1.0
  Ir  Ir3  1  0.61  0.82  0.85  1.0

Zr Hg Hg Ir