data_Nb2ZnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   133.07
_cell_angle_beta   133.07
_cell_angle_gamma   68.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2ZnIr
_chemical_formula_sum   'Nb2 Zn1 Ir1'
_cell_volume   64.33
_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
  Nb  Nb1  1  0.0  0.98  0.05  1.0
  Nb  Nb2  1  0.98  0.0  0.05  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.11  1.0

data_Nb2ZnIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   124.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2ZnIr
_chemical_formula_sum   'Nb4 Zn2 Ir2'
_cell_volume   128.65
_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
  Nb  Nb0  4  0.44  0.49  0.93  1.0
  Zn  Zn1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.39  0.5  0.89  1.0

Nb Nb Zn Ir
Nb Nb Zn Ir 0 1 - + o 0 2 o + o 0 3 o + o 1 2 + o o 1 3 + o o 