data_ZrSiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.98
_cell_angle_alpha   100.68
_cell_angle_beta   100.68
_cell_angle_gamma   38.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSiIr2
_chemical_formula_sum   'Zr1 Si1 Ir2'
_cell_volume   64.15
_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  0.87  0.0  0.44  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.28  0.0  0.12  1.0
  Ir  Ir1  1  0.47  0.0  0.76  1.0

data_ZrSiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.62
_cell_length_c   4.98
_cell_angle_alpha   100.68
_cell_angle_beta   90.0
_cell_angle_gamma   109.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSiIr2
_chemical_formula_sum   'Zr1 Si1 Ir2'
_cell_volume   64.15
_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  0.13  0.56  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.53  0.24  1.0
  Ir  Ir3  1  0.0  0.72  0.88  1.0

Zr Si Ir Ir
Zr Si Ir Ir 0 2 o o o 0 2 + o o 0 3 o o o 0 3 + o o 0 0 + - o 0 1 + o o 0 1 + o + 1 2 o o o 1 3 o o - 1 3 - o - 2 3 o o - 