data_ReTcIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   131.1
_cell_angle_beta   131.1
_cell_angle_gamma   71.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReTcIr2
_chemical_formula_sum   'Re1 Tc1 Ir2'
_cell_volume   58.37
_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
  Re  Re2  1  0.0  0.95  0.91  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.95  0.0  0.91  1.0
  Ir  Ir1  1  0.0  0.0  0.83  1.0

data_ReTcIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   4.72
_cell_angle_alpha   114.45
_cell_angle_beta   114.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReTcIr2
_chemical_formula_sum   'Re1 Tc1 Ir2'
_cell_volume   58.37
_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
  Tc  Tc0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.04  0.95  0.04  1.0
  Ir  Ir2  1  0.09  0.0  0.04  1.0
  Ir  Ir3  1  0.17  0.0  0.17  1.0

Re Tc Ir Ir