data_NaNi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.64
_cell_length_b   2.64
_cell_length_c   9.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNi2Ir
_chemical_formula_sum   'Na1 Ni2 Ir1'
_cell_volume   57.38
_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  0.0  1.0
  Ni  Ni2  1  0.36  0.0  0.51  1.0
  Ni  Ni3  1  0.36  0.0  0.79  1.0
  Ir  Ir0  1  0.0  0.0  0.65  1.0

data_NaNi2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.64
_cell_length_b   4.67
_cell_length_c   9.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaNi2Ir
_chemical_formula_sum   'Na2 Ni4 Ir2'
_cell_volume   114.83
_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  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.36  0.0  0.51  1.0
  Ni  Ni2  2  0.36  0.0  0.79  1.0
  Ir  Ir3  2  0.0  0.0  0.65  1.0

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