data_Zr3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   144.46
_cell_angle_beta   128.27
_cell_angle_gamma   64.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Nb
_chemical_formula_sum   'Zr3 Nb1'
_cell_volume   86.77
_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  Zr1  1  0.0  0.52  0.27  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.76  0.0  0.61  1.0
  Nb  Nb0  1  0.0  0.0  0.89  1.0

data_Zr3Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   5.04
_cell_length_c   5.77
_cell_angle_alpha   115.86
_cell_angle_beta   107.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Nb
_chemical_formula_sum   'Zr3 Nb1'
_cell_volume   86.77
_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
  Zr  Zr1  1  0.0  0.61  0.85  1.0
  Zr  Zr2  1  0.48  0.76  0.76  1.0
  Nb  Nb3  1  0.0  0.89  0.89  1.0

Zr Zr Zr Nb