data_ZrNb2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.25
_cell_angle_alpha   98.88
_cell_angle_beta   98.88
_cell_angle_gamma   34.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2Sn
_chemical_formula_sum   'Zr1 Nb2 Sn1'
_cell_volume   81.14
_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  Zr3  1  0.82  0.0  0.87  1.0
  Nb  Nb0  1  0.03  0.0  0.02  1.0
  Nb  Nb1  1  0.4  0.0  0.32  1.0
  Sn  Sn2  1  0.58  0.0  0.56  1.0

data_ZrNb2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.25
_cell_length_c   5.27
_cell_angle_alpha   98.88
_cell_angle_beta   107.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2Sn
_chemical_formula_sum   'Zr1 Nb2 Sn1'
_cell_volume   81.14
_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  0.87  0.82  1.0
  Nb  Nb1  1  0.0  0.02  0.03  1.0
  Nb  Nb2  1  0.0  0.32  0.4  1.0
  Sn  Sn3  1  0.0  0.56  0.58  1.0

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