data_NbZn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.82
_cell_angle_alpha   100.73
_cell_angle_beta   100.73
_cell_angle_gamma   34.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn2Ir
_chemical_formula_sum   'Nb1 Zn2 Ir1'
_cell_volume   61.72
_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  0.0  0.0  1.0
  Zn  Zn2  1  0.54  0.0  0.47  1.0
  Zn  Zn3  1  0.66  0.0  0.25  1.0
  Ir  Ir0  1  0.1  0.0  0.36  1.0

data_NbZn2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.79
_cell_length_c   4.82
_cell_angle_alpha   100.73
_cell_angle_beta   90.0
_cell_angle_gamma   107.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn2Ir
_chemical_formula_sum   'Nb1 Zn2 Ir1'
_cell_volume   61.72
_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  0.0  0.0  1.0
  Zn  Zn1  1  0.0  0.34  0.75  1.0
  Zn  Zn2  1  0.0  0.46  0.53  1.0
  Ir  Ir3  1  0.0  0.9  0.64  1.0

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