data_ZrNbIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   145.89
_cell_angle_beta   144.02
_cell_angle_gamma   50.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbIr
_chemical_formula_sum   'Zr1 Nb1 Ir1'
_cell_volume   54.91
_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  0.0  0.0  0.38  1.0
  Nb  Nb1  1  0.0  0.0  0.54  1.0
  Ir  Ir0  1  0.0  0.0  0.05  1.0

data_ZrNbIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.41
_cell_length_c   5.51
_cell_angle_alpha   107.99
_cell_angle_beta   107.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbIr
_chemical_formula_sum   'Zr1 Nb1 Ir1'
_cell_volume   54.91
_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  0.38  0.38  1.0
  Nb  Nb1  1  0.0  0.54  0.54  1.0
  Ir  Ir2  1  0.0  0.05  0.05  1.0

Zr Nb Ir
Zr Nb Ir 0 1 o o o 0 2 o o o 