data_ZrNb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   95.21
_cell_angle_beta   95.21
_cell_angle_gamma   144.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb4
_chemical_formula_sum   'Zr1 Nb4'
_cell_volume   95.14
_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
  Zr  Zr4  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.35  0.19  0.68  1.0
  Nb  Nb1  1  0.41  0.57  0.0  1.0
  Nb  Nb2  1  0.81  0.35  0.68  1.0
  Nb  Nb3  1  0.95  0.41  0.0  1.0

data_ZrNb4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   84.79
_cell_angle_beta   72.47
_cell_angle_gamma   72.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb4
_chemical_formula_sum   'Zr1 Nb4'
_cell_volume   95.14
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.41  0.0  0.54  1.0
  Nb  Nb2  1  0.51  0.68  0.16  1.0
  Nb  Nb3  1  0.57  0.0  0.84  1.0
  Nb  Nb4  1  0.67  0.68  0.46  1.0

Zr Nb Nb Nb Nb
Zr Nb Nb Nb Nb 0 2 - - o 0 2 o o o 1 3 o o o 2 4 - o o 3 4 o o + 