data_Nb5Zn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78
_cell_length_b   7.78
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Zn3
_chemical_formula_sum   'Nb10 Zn6'
_cell_volume   269.45
_cell_formula_units_Z   2
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  0.12  0.52  0.29  1.0
  Nb  Nb1  1  0.99  0.21  0.86  1.0
  Nb  Nb2  1  0.76  0.0  0.29  1.0
  Nb  Nb3  1  0.88  0.52  0.86  1.0
  Nb  Nb4  1  0.0  0.49  0.0  1.0
  Nb  Nb5  1  0.0  0.49  0.57  1.0
  Nb  Nb6  1  0.89  0.25  0.0  1.0
  Nb  Nb7  1  0.89  0.25  0.57  1.0
  Nb  Nb8  1  0.02  0.0  0.86  1.0
  Nb  Nb9  1  0.01  0.21  0.29  1.0
  Zn  Zn10  1  0.44  0.7  0.86  1.0
  Zn  Zn11  1  0.67  0.03  0.29  1.0
  Zn  Zn12  1  0.12  0.0  0.86  1.0
  Zn  Zn13  1  0.56  0.7  0.29  1.0
  Zn  Zn14  1  0.66  0.0  0.29  1.0
  Zn  Zn15  1  0.33  0.03  0.86  1.0

data_Nb5Zn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.14
_cell_length_b   7.78
_cell_length_c   7.78
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Zn3
_chemical_formula_sum   'Nb10 Zn6'
_cell_volume   269.45
_cell_formula_units_Z   2
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  0.89  0.25  1.0
  Nb  Nb1  1  0.0  -0.0  0.49  1.0
  Nb  Nb2  1  0.29  0.01  0.21  1.0
  Nb  Nb3  1  0.29  0.12  0.52  1.0
  Nb  Nb4  1  0.29  0.76  0.0  1.0
  Nb  Nb5  1  0.57  -0.0  0.49  1.0
  Nb  Nb6  1  0.57  0.89  0.25  1.0
  Nb  Nb7  1  0.86  0.02  0.0  1.0
  Nb  Nb8  1  0.86  0.88  0.52  1.0
  Nb  Nb9  1  0.86  0.99  0.21  1.0
  Zn  Zn10  1  0.29  0.56  0.7  1.0
  Zn  Zn11  1  0.29  0.66  0.0  1.0
  Zn  Zn12  1  0.29  0.67  0.03  1.0
  Zn  Zn13  1  0.86  0.12  0.0  1.0
  Zn  Zn14  1  0.86  0.33  0.03  1.0
  Zn  Zn15  1  0.86  0.44  0.7  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Zn Zn Zn Zn Zn Zn
Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Zn Zn Zn Zn Zn Zn 0 4 o o o 0 5 o o o 0 9 o o o 0 10 o o - 1 6 o o + 1 7 o o o 1 9 + o + 2 14 o o o 2 11 o o o 2 9 + o o 2 10 o - - 2 13 o - o 3 4 + o + 3 5 + o o 4 10 o o - 5 7 - o o 5 10 o o o 6 9 + o o 7 9 + o o 8 12 o o o 10 15 o + o 10 13 o o o 10 13 o o + 10 14 o + + 10 11 o + + 11 14 o o o 11 13 o - o 12 15 o o o 13 14 o + o 