data_NbZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   152.67
_cell_angle_beta   63.26
_cell_angle_gamma   124.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn3
_chemical_formula_sum   'Nb1 Zn3'
_cell_volume   62.37
_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  0.3  0.0  0.05  1.0
  Zn  Zn1  1  0.3  0.66  0.67  1.0
  Zn  Zn2  1  0.0  0.0  0.61  1.0
  Zn  Zn3  1  0.3  0.34  0.67  1.0

data_NbZn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   5.14
_cell_length_c   5.49
_cell_angle_alpha   117.92
_cell_angle_beta   103.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn3
_chemical_formula_sum   'Nb1 Zn3'
_cell_volume   62.37
_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  0.05  0.05  0.35  1.0
  Zn  Zn1  1  0.61  0.61  0.61  1.0
  Zn  Zn2  1  0.67  0.01  0.3  1.0
  Zn  Zn3  1  0.67  0.33  0.63  1.0

Nb Zn Zn Zn