data_ZrCoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   132.0
_cell_angle_beta   132.0
_cell_angle_gamma   70.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCoIr2
_chemical_formula_sum   'Zr1 Co1 Ir2'
_cell_volume   60.43
_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  0.96  0.97  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.96  0.0  0.97  1.0
  Ir  Ir2  1  0.0  0.0  0.94  1.0

data_ZrCoIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   4.82
_cell_angle_alpha   114.0
_cell_angle_beta   114.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCoIr2
_chemical_formula_sum   'Zr1 Co1 Ir2'
_cell_volume   60.43
_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  0.99  0.96  0.99  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.03  0.0  0.99  1.0
  Ir  Ir3  1  0.06  0.0  0.06  1.0

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