data_ZrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   4.86
_cell_angle_alpha   99.38
_cell_angle_beta   99.38
_cell_angle_gamma   33.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIr
_chemical_formula_sum   'Zr2 Ir2'
_cell_volume   72.83
_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  0.84  0.0  0.54  1.0
  Zr  Zr3  1  0.44  0.0  0.25  1.0
  Ir  Ir0  1  0.52  0.0  0.79  1.0
  Ir  Ir1  1  0.76  0.0  0.0  1.0

data_ZrIr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.01
_cell_length_b   4.86
_cell_length_c   5.27
_cell_angle_alpha   99.38
_cell_angle_beta   106.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrIr
_chemical_formula_sum   'Zr2 Ir2'
_cell_volume   72.83
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.14  0.7  1.0
  Ir  Ir1  2  0.0  0.39  0.38  1.0

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