data_NbZn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   100.16
_cell_angle_beta   100.16
_cell_angle_gamma   130.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn4
_chemical_formula_sum   'Nb1 Zn4'
_cell_volume   77.78
_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  0.23  0.6  0.0  1.0
  Zn  Zn2  1  0.5  0.87  0.03  1.0
  Zn  Zn3  1  0.87  0.5  0.03  1.0
  Zn  Zn4  1  0.6  0.23  0.0  1.0

data_NbZn4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.05
_cell_length_b   8.76
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   114.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbZn4
_chemical_formula_sum   'Nb2 Zn8'
_cell_volume   155.56
_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  2  0.0  0.0  0.0  1.0
  Zn  Zn1  4  0.09  0.32  0.0  1.0
  Zn  Zn2  4  0.34  0.19  0.03  1.0

Nb Zn Zn Zn Zn
Nb Zn Zn Zn Zn 0 2 - - o 0 1 o o o 0 3 - - o 0 4 o o o 1 2 o o o 3 4 o o o 