data_Zr2TiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   4.5
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   105.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiIr
_chemical_formula_sum   'Zr2 Ti1 Ir1'
_cell_volume   75.35
_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  0.56  0.25  0.32  1.0
  Zr  Zr3  1  0.81  0.0  0.48  1.0
  Ti  Ti1  1  0.85  0.0  1.0  1.0
  Ir  Ir0  1  0.73  0.25  0.73  1.0

data_Zr2TiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.5
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   105.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiIr
_chemical_formula_sum   'Zr2 Ti1 Ir1'
_cell_volume   75.35
_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  0.56  0.25  0.32  1.0
  Zr  Zr1  1  0.81  0.0  0.48  1.0
  Ti  Ti2  1  0.85  0.0  1.0  1.0
  Ir  Ir3  1  0.73  0.25  0.73  1.0

Zr Zr Ti Ir
Zr Zr Ti Ir 0 1 o o o 1 3 o o o 2 3 o o o 