data_Zr3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   5.19
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Nb
_chemical_formula_sum   'Zr3 Nb1'
_cell_volume   88.19
_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  0.57  0.0  0.77  1.0
  Zr  Zr2  1  0.0  0.6  0.69  1.0
  Zr  Zr3  1  0.0  0.0  0.55  1.0
  Nb  Nb0  1  0.57  0.6  0.01  1.0

data_Zr3Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.19
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Nb
_chemical_formula_sum   'Zr3 Nb1'
_cell_volume   88.19
_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  0.6  0.69  1.0
  Zr  Zr1  1  0.0  0.0  0.55  1.0
  Zr  Zr2  1  0.57  0.0  0.77  1.0
  Nb  Nb3  1  0.57  0.6  0.01  1.0

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