data_ZrNi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   3.77
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   91.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi2Ir
_chemical_formula_sum   'Zr1 Ni2 Ir1'
_cell_volume   57.58
_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
  Ni  Ni1  1  0.29  0.88  0.94  1.0
  Ni  Ni2  1  0.36  0.88  0.49  1.0
  Ir  Ir0  1  0.92  0.0  0.71  1.0

data_ZrNi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   3.77
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   91.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi2Ir
_chemical_formula_sum   'Zr1 Ni2 Ir1'
_cell_volume   57.58
_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
  Ni  Ni1  1  0.29  0.88  0.94  1.0
  Ni  Ni2  1  0.36  0.88  0.49  1.0
  Ir  Ir3  1  0.92  0.0  0.71  1.0

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