data_ZrRe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   2.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Ir
_chemical_formula_sum   'Zr1 Re2 Ir1'
_cell_volume   64.97
_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  0.0  0.0  1.0
  Re  Re1  1  0.41  0.95  0.41  1.0
  Re  Re2  1  0.41  0.05  0.41  1.0
  Ir  Ir0  1  0.81  0.0  0.0  1.0

data_ZrRe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   111.03
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Ir
_chemical_formula_sum   'Zr1 Re2 Ir1'
_cell_volume   64.97
_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  0.0  0.0  1.0
  Re  Re1  1  0.41  0.41  0.95  1.0
  Re  Re2  1  0.41  0.41  0.05  1.0
  Ir  Ir3  1  0.0  0.81  0.0  1.0

Zr Re Re Ir