data_ReAg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.68
_cell_length_b   9.68
_cell_length_c   9.68
_cell_angle_alpha   16.62
_cell_angle_beta   16.62
_cell_angle_gamma   16.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReAg2Ir
_chemical_formula_sum   'Re1 Ag2 Ir1'
_cell_volume   64.71
_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  1.0  1.0
  Ag  Ag0  1  0.0  0.0  0.58  1.0
  Ag  Ag1  1  0.0  0.0  0.53  1.0
  Ir  Ir2  1  0.0  0.0  0.48  1.0

data_ReAg2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.85
_cell_length_b   2.8
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   99.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ReAg2Ir
_chemical_formula_sum   'Re2 Ag4 Ir2'
_cell_volume   129.43
_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
  Ag  Ag1  2  0.0  0.0  0.42  1.0
  Ag  Ag2  2  0.0  0.0  0.47  1.0
  Ir  Ir3  2  0.0  0.0  0.52  1.0

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