data_BaNb2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   7.34
_cell_angle_alpha   97.61
_cell_angle_beta   97.61
_cell_angle_gamma   40.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Sn
_chemical_formula_sum   'Ba1 Nb2 Sn1'
_cell_volume   111.73
_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
  Ba  Ba0  1  0.66  0.0  0.78  1.0
  Nb  Nb1  1  0.98  0.0  0.58  1.0
  Nb  Nb2  1  0.55  0.0  0.56  1.0
  Sn  Sn3  1  0.1  0.0  0.24  1.0

data_BaNb2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.88
_cell_length_c   7.34
_cell_angle_alpha   97.61
_cell_angle_beta   90.0
_cell_angle_gamma   110.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Sn
_chemical_formula_sum   'Ba1 Nb2 Sn1'
_cell_volume   111.73
_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
  Ba  Ba0  1  0.0  0.34  0.22  1.0
  Nb  Nb1  1  0.0  0.02  0.42  1.0
  Nb  Nb2  1  0.0  0.45  0.44  1.0
  Sn  Sn3  1  0.0  0.9  0.76  1.0

Ba Nb Nb Sn
Ba Nb Nb Sn 0 2 o o o 0 1 o o o 1 2 o o o 1 3 + o o 2 3 o o o 3 3 + - o 