data_YHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   4.61
_cell_angle_alpha   110.36
_cell_angle_beta   110.36
_cell_angle_gamma   42.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHg2Ir
_chemical_formula_sum   'Y1 Hg2 Ir1'
_cell_volume   85.18
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.12  0.0  0.15  1.0
  Hg  Hg1  1  0.24  0.0  0.13  1.0
  Ir  Ir2  1  0.18  0.0  0.14  1.0

data_YHg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.61
_cell_length_c   5.42
_cell_angle_alpha   110.36
_cell_angle_beta   111.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHg2Ir
_chemical_formula_sum   'Y1 Hg2 Ir1'
_cell_volume   85.18
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.13  0.24  1.0
  Hg  Hg2  1  0.0  0.15  0.12  1.0
  Ir  Ir3  1  0.0  0.14  0.18  1.0

Y Hg Hg Ir