data_Zr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   106.03
_cell_angle_beta   106.03
_cell_angle_gamma   116.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ir
_chemical_formula_sum   'Zr4 Ir2'
_cell_volume   122.34
_cell_formula_units_Z   2
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  Zr2  1  0.17  0.1  0.86  1.0
  Zr  Zr3  1  0.9  0.17  0.86  1.0
  Zr  Zr4  1  0.38  0.1  0.0  1.0
  Zr  Zr5  1  0.1  0.17  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.29  1.0
  Ir  Ir1  1  0.0  0.0  0.43  1.0

data_Zr2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   106.03
_cell_angle_beta   106.03
_cell_angle_gamma   116.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ir
_chemical_formula_sum   'Zr4 Ir2'
_cell_volume   122.34
_cell_formula_units_Z   2
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  0.1  0.17  0.0  1.0
  Zr  Zr1  1  0.17  0.1  0.86  1.0
  Zr  Zr2  1  0.38  0.1  0.0  1.0
  Zr  Zr3  1  0.9  0.17  0.86  1.0
  Ir  Ir4  1  0.0  0.0  0.29  1.0
  Ir  Ir5  1  0.0  0.0  0.43  1.0

Zr Zr Zr Zr Ir Ir
Zr Zr Zr Zr Ir Ir 0 3 o o + 0 2 o o + 1 3 + o + 4 5 o o o 