data_ZrGaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGaIr
_chemical_formula_sum   'Zr1 Ga1 Ir1'
_cell_volume   52.58
_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  Zr2  1  0.0  0.75  0.36  1.0
  Ga  Ga0  1  0.0  0.0  0.14  1.0
  Ir  Ir1  1  0.51  0.87  0.11  1.0

data_ZrGaIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGaIr
_chemical_formula_sum   'Zr1 Ga1 Ir1'
_cell_volume   52.58
_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  0.75  0.36  1.0
  Ga  Ga1  1  0.0  0.0  0.14  1.0
  Ir  Ir2  1  0.51  0.87  0.11  1.0

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