data_ReSi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   146.19
_cell_angle_beta   118.23
_cell_angle_gamma   72.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSi2Ir
_chemical_formula_sum   'Re1 Si2 Ir1'
_cell_volume   57.65
_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  Re1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.0  0.53  0.98  1.0
  Si  Si3  1  0.43  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.98  1.0

data_ReSi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   61.77
_cell_angle_beta   73.09
_cell_angle_gamma   73.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSi2Ir
_chemical_formula_sum   'Re1 Si2 Ir1'
_cell_volume   57.65
_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  Re0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.57  0.43  1.0  1.0
  Si  Si2  1  0.98  0.0  0.55  1.0
  Ir  Ir3  1  0.98  0.0  0.02  1.0

Re Si Si Ir
Re Si Si Ir 0 3 o o - 0 1 o - - 0 1 o o - 0 2 o o o 1 2 - o o 1 2 o o + 1 2 o + 1 3 o + o 1 3 o o o 1 1 o + + 2 3 o o - 