data_Na2SrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2SrIr
_chemical_formula_sum   'Na2 Sr1 Ir1'
_cell_volume   102.14
_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  0.99  0.99  0.36  1.0
  Na  Na2  1  0.99  0.99  0.09  1.0
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.23  1.0

data_Na2SrIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2SrIr
_chemical_formula_sum   'Na4 Sr2 Ir2'
_cell_volume   204.28
_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
  Na  Na0  2  0.49  0.5  0.09  1.0
  Na  Na1  2  0.49  0.5  0.36  1.0
  Sr  Sr2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.23  1.0

Na Na Sr Ir
Na Na Sr Ir 0 3 + + o 1 2 + + o 1 3 + + o 