data_SrNiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNiIr2
_chemical_formula_sum   'Sr1 Ni1 Ir2'
_cell_volume   71.42
_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
  Sr  Sr3  1  0.57  0.57  0.38  1.0
  Ni  Ni2  1  0.0  0.0  0.14  1.0
  Ir  Ir0  1  0.0  0.0  0.44  1.0
  Ir  Ir1  1  0.57  0.57  0.94  1.0

data_SrNiIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrNiIr2
_chemical_formula_sum   'Sr2 Ni2 Ir4'
_cell_volume   142.85
_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
  Sr  Sr0  2  0.07  0.5  0.38  1.0
  Ni  Ni1  2  0.0  0.0  0.14  1.0
  Ir  Ir2  2  0.0  0.0  0.44  1.0
  Ir  Ir3  2  0.07  0.5  0.94  1.0

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