data_Na2ReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   2.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ReIr
_chemical_formula_sum   'Na2 Re1 Ir1'
_cell_volume   77.91
_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
  Na  Na1  1  0.46  0.73  0.47  1.0
  Na  Na2  1  0.46  0.27  0.47  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.93  0.0  0.0  1.0

data_Na2ReIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   114.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ReIr
_chemical_formula_sum   'Na2 Re1 Ir1'
_cell_volume   77.91
_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
  Na  Na0  1  0.47  0.46  0.73  1.0
  Na  Na1  1  0.47  0.46  0.27  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  -0.0  0.93  0.0  1.0

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