data_NaCrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   154.12
_cell_angle_beta   146.03
_cell_angle_gamma   43.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCrIr
_chemical_formula_sum   'Na1 Cr1 Ir1'
_cell_volume   53.71
_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
  Na  Na2  1  0.0  0.0  0.71  1.0
  Cr  Cr0  1  0.0  0.0  0.45  1.0
  Ir  Ir1  1  0.0  0.0  0.08  1.0

data_NaCrIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   3.53
_cell_length_c   6.04
_cell_angle_alpha   106.99
_cell_angle_beta   102.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCrIr
_chemical_formula_sum   'Na1 Cr1 Ir1'
_cell_volume   53.71
_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
  Na  Na0  1  0.0  0.71  0.71  1.0
  Cr  Cr1  1  0.0  0.45  0.45  1.0
  Ir  Ir2  1  0.0  0.08  0.08  1.0

Na Cr Ir
Na Cr Ir 0 1 o o o 0 2 o o + 1 2 o o o 2 2 o + + 