data_NbZn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.9
_cell_angle_alpha   98.29
_cell_angle_beta   98.29
_cell_angle_gamma   34.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn2Ir
_chemical_formula_sum   'Nb1 Zn2 Ir1'
_cell_volume   61.67
_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  0.61  0.0  0.33  1.0
  Zn  Zn2  1  0.3  0.0  0.71  1.0
  Zn  Zn3  1  0.64  0.0  0.73  1.0
  Ir  Ir0  1  0.21  0.0  0.34  1.0

data_NbZn2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.74
_cell_length_c   4.9
_cell_angle_alpha   98.29
_cell_angle_beta   90.0
_cell_angle_gamma   107.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn2Ir
_chemical_formula_sum   'Nb1 Zn2 Ir1'
_cell_volume   61.67
_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  Nb0  1  0.0  0.39  0.67  1.0
  Zn  Zn1  1  0.0  0.36  0.27  1.0
  Zn  Zn2  1  0.0  0.7  0.29  1.0
  Ir  Ir3  1  0.0  0.79  0.66  1.0

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