data_Zr2NbSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   3.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbSn
_chemical_formula_sum   'Zr2 Nb1 Sn1'
_cell_volume   84.43
_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  Zr2  1  0.34  0.0  0.93  1.0
  Zr  Zr3  1  0.0  0.34  0.93  1.0
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.34  0.34  0.0  1.0

data_Zr2NbSn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   3.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2NbSn
_chemical_formula_sum   'Zr4 Nb2 Sn2'
_cell_volume   168.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.17  0.17  0.93  1.0
  Nb  Nb1  2  0.0  0.0  0.0  1.0
  Sn  Sn2  2  0.34  0.0  -0.0  1.0

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