data_ReGe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.32
_cell_length_b   8.32
_cell_length_c   8.32
_cell_angle_alpha   20.22
_cell_angle_beta   20.22
_cell_angle_gamma   20.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReGe2Ir
_chemical_formula_sum   'Re1 Ge2 Ir1'
_cell_volume   60.09
_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  Re3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.09  1.0
  Ge  Ge1  1  0.0  0.0  0.33  1.0
  Ir  Ir2  1  0.0  0.0  0.21  1.0

data_ReGe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.06
_cell_length_b   2.92
_cell_length_c   8.32
_cell_angle_alpha   90.0
_cell_angle_beta   101.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ReGe2Ir
_chemical_formula_sum   'Re2 Ge4 Ir2'
_cell_volume   120.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ge  Ge1  2  0.0  0.0  0.67  1.0
  Ge  Ge2  2  0.0  0.0  0.91  1.0
  Ir  Ir3  2  0.0  0.0  0.79  1.0

Re Ge Ge Ir
Re Ge Ge Ir 0 1 o o o 1 3 o o o 2 3 o o o 