data_NaSr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.9
_cell_length_b   7.9
_cell_length_c   7.9
_cell_angle_alpha   153.23
_cell_angle_beta   142.03
_cell_angle_gamma   47.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSr2Ir
_chemical_formula_sum   'Na1 Sr2 Ir1'
_cell_volume   135.94
_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  0.0  0.0  0.84  1.0
  Sr  Sr2  1  0.0  0.57  0.07  1.0
  Sr  Sr3  1  0.0  0.0  0.7  1.0
  Ir  Ir0  1  0.0  0.57  0.11  1.0

data_NaSr2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   5.14
_cell_length_c   7.9
_cell_angle_alpha   108.98
_cell_angle_beta   103.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSr2Ir
_chemical_formula_sum   'Na1 Sr2 Ir1'
_cell_volume   135.94
_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  0.0  0.84  0.84  1.0
  Sr  Sr1  1  0.0  0.7  0.7  1.0
  Sr  Sr2  1  0.43  0.5  0.5  1.0
  Ir  Ir3  1  0.43  0.54  0.54  1.0

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