data_Zr2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   6.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiIr
_chemical_formula_sum   'Zr2 Ni1 Ir1'
_cell_volume   71.88
_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  Zr2  1  0.72  0.72  0.75  1.0
  Zr  Zr3  1  0.0  0.0  0.77  1.0
  Ni  Ni1  1  0.0  0.0  0.65  1.0
  Ir  Ir0  1  0.72  0.72  1.0  1.0

data_Zr2NiIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   6.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2NiIr
_chemical_formula_sum   'Zr4 Ni2 Ir2'
_cell_volume   143.77
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.77  1.0
  Zr  Zr1  2  0.22  0.5  0.75  1.0
  Ni  Ni2  2  0.0  0.0  0.65  1.0
  Ir  Ir3  2  0.22  0.5  1.0  1.0

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